1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate

C170H197F3O18S2 — CID 159403049

IUPAC1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate
SMILESCCCOC(=O)C(F)(F)F.CCCOC(=O)Cc1cccc2ccccc12.CCCOC(=O)Cc1ccccc1.CCCOC(=O)c1ccccc1.CCCOC(=S)Cc1ccccc1.CCCOc1c(-c2cccc(OC)c2)cccc1-c1cccc(OC)c1.CCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCCOc1ccc(-c2ccccc2)cc1.CCCOc1ccc(C2CCCCC2)cc1.CCCOc1ccc2ccccc2c1.CCCOc1cccc2ccccc12.CCCOc1ccccc1.CCCSc1ccccc1
InChIInChI=1S/C23H24O3.C21H20O.C15H16O2.C15H22O.C15H16O.2C13H14O.C11H14O2.C11H14OS.C10H12O2.C9H12O.C9H12S.C5H7F3O2/c1-4-14-26-23-21(17-8-5-10-19(15-17)24-2)12-7-13-22(23)18-9-6-11-20(16-18)25-3;1-2-16-22-21-19(17-10-5-3-6-11-17)14-9-15-20(21)18-12-7-4-8-13-18;1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13;2*1-2-12-16-15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13;1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13;1-2-8-13-11(12)9-10-6-4-3-5-7-10;1-2-8-12-11(13)9-10-6-4-3-5-7-10;1-2-8-12-10(11)9-6-4-3-5-7-9;2*1-2-8-10-9-6-4-3-5-7-9;1-2-3-10-4(9)5(6,7)8/h5-13,15-16H,4,14H2,1-3H3;3-15H,2,16H2,1H3;3-9H,2,10-11H2,1H3;8-11,13H,2-7,12H2,1H3;3-11H,2,12H2,1H3;3-9H,2,10H2,1H3;3-8,10H,2,9H2,1H3;2*3-7H,2,8-9H2,1H3;3-7H,2,8H2,1H3;2*3-7H,2,8H2,1H3;2-3H2,1H3
InChIKeyLNPDGHSHTRMHBU-UHFFFAOYSA-N
MW2649.56 g/mol
LogP45.48
Rot. Bonds49

About 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate

1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate (PubChem CID 159403049) has the molecular formula C170H197F3O18S2 and a molecular weight of 2649.56 g/mol. Its IUPAC name is 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate
PubChem CID159403049
Molecular FormulaC170H197F3O18S2
Molecular Weight2649.56 g/mol
Exact Mass2647.39
IUPAC Name1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate
SMILESCCCOC(=O)C(F)(F)F.CCCOC(=O)Cc1cccc2ccccc12.CCCOC(=O)Cc1ccccc1.CCCOC(=O)c1ccccc1.CCCOC(=S)Cc1ccccc1.CCCOc1c(-c2cccc(OC)c2)cccc1-c1cccc(OC)c1.CCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCCOc1ccc(-c2ccccc2)cc1.CCCOc1ccc(C2CCCCC2)cc1.CCCOc1ccc2ccccc2c1.CCCOc1cccc2ccccc12.CCCOc1ccccc1.CCCSc1ccccc1
InChIInChI=1S/C23H24O3.C21H20O.C15H16O2.C15H22O.C15H16O.2C13H14O.C11H14O2.C11H14OS.C10H12O2.C9H12O.C9H12S.C5H7F3O2/c1-4-14-26-23-21(17-8-5-10-19(15-17)24-2)12-7-13-22(23)18-9-6-11-20(16-18)25-3;1-2-16-22-21-19(17-10-5-3-6-11-17)14-9-15-20(21)18-12-7-4-8-13-18;1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13;2*1-2-12-16-15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13;1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13;1-2-8-13-11(12)9-10-6-4-3-5-7-10;1-2-8-12-11(13)9-10-6-4-3-5-7-10;1-2-8-12-10(11)9-6-4-3-5-7-9;2*1-2-8-10-9-6-4-3-5-7-9;1-2-3-10-4(9)5(6,7)8/h5-13,15-16H,4,14H2,1-3H3;3-15H,2,16H2,1H3;3-9H,2,10-11H2,1H3;8-11,13H,2-7,12H2,1H3;3-11H,2,12H2,1H3;3-9H,2,10H2,1H3;3-8,10H,2,9H2,1H3;2*3-7H,2,8-9H2,1H3;3-7H,2,8H2,1H3;2*3-7H,2,8H2,1H3;2-3H2,1H3
InChIKeyLNPDGHSHTRMHBU-UHFFFAOYSA-N
XLogP45.48
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002649.56
LogP ≤ 545.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate?
The IUPAC name of 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate (CID 159403049) is 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate is CCCOC(=O)C(F)(F)F.CCCOC(=O)Cc1cccc2ccccc12.CCCOC(=O)Cc1ccccc1.CCCOC(=O)c1ccccc1.CCCOC(=S)Cc1ccccc1.CCCOc1c(-c2cccc(OC)c2)cccc1-c1cccc(OC)c1.CCCOc1c(-c2ccccc2)cccc1-c1ccccc1.CCCOc1ccc(-c2ccccc2)cc1.CCCOc1ccc(C2CCCCC2)cc1.CCCOc1ccc2ccccc2c1.CCCOc1cccc2ccccc12.CCCOc1ccccc1.CCCSc1ccccc1.
What is the InChIKey of 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate?
The InChIKey is LNPDGHSHTRMHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3.C21H20O.C15H16O2.C15H22O.C15H16O.2C13H14O.C11H14O2.C11H14OS.C10H12O2.C9H12O.C9H12S.C5H7F3O2/c1-4-14-26-23-21(17-8-5-10-19(15-17)24-2)12-7-13-22(23)18-9-6-11-20(16-18)25-3;1-2-16-22-21-19(17-10-5-3-6-11-17)14-9-15-20(21)18-12-7-4-8-13-18;1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13;2*1-2-12-16-15-10-8-14(9-11-15)13-6-4-3-5-7-13;1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13;1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13;1-2-8-13-11(12)9-10-6-4-3-5-7-10;1-2-8-12-11(13)9-10-6-4-3-5-7-10;1-2-8-12-10(11)9-6-4-3-5-7-9;2*1-2-8-10-9-6-4-3-5-7-9;1-2-3-10-4(9)5(6,7)8/h5-13,15-16H,4,14H2,1-3H3;3-15H,2,16H2,1H3;3-9H,2,10-11H2,1H3;8-11,13H,2-7,12H2,1H3;3-11H,2,12H2,1H3;3-9H,2,10H2,1H3;3-8,10H,2,9H2,1H3;2*3-7H,2,8-9H2,1H3;3-7H,2,8H2,1H3;2*3-7H,2,8H2,1H3;2-3H2,1H3.
What are the key properties of 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate?
1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate has a molecular weight of 2649.56 g/mol, XLogP of 45.48, 49 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methoxyphenyl)-2-propoxybenzene;1-cyclohexyl-4-propoxybenzene;1,3-diphenyl-2-propoxybenzene;1-phenyl-4-propoxybenzene;propoxybenzene;1-propoxynaphthalene;2-propoxynaphthalene;propyl benzoate;propyl 2-naphthalen-1-ylacetate;propyl 2-phenylacetate;O-propyl 2-phenylethanethioate;propylsulfanylbenzene;propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 159403049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).