1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate

C105H145ClO12S2 — CID 157137987

About 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate

1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate (PubChem CID 157137987) has the molecular formula C105H145ClO12S2 and a molecular weight of 1698.89 g/mol. Its IUPAC name is 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate.

Molecular Properties

• Compound Name: 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate
• PubChem CID: 157137987
• Molecular Formula: C105H145ClO12S2
• Molecular Weight: 1698.89 g/mol
• Exact Mass: 1696.99
• IUPAC Name: 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(C(C)C)cc1.C=CC(=O)OCCCc1ccc(C(C)C)cc1.CC(C)CCC(COc1ccc(C(C)C)cc1)OCC1CO1.CC(C)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1.CC(C)OC(COc1ccc(C(C)C)cc1)CSc1ccccc1.CC(C)c1ccc(OCC2CC2)cc1
• InChI: InChI=1S/C21H27ClO2S.C21H28O2S.C19H30O3.C16H22O2.C15H20O2.C13H18O/c1-15(2)17-5-9-19(10-6-17)23-13-20(24-16(3)4)14-25-21-11-7-18(22)8-12-21;1-16(2)18-10-12-19(13-11-18)22-14-20(23-17(3)4)15-24-21-8-6-5-7-9-21;1-14(2)5-8-18(21-12-19-13-22-19)11-20-17-9-6-16(7-10-17)15(3)4;1-12(2)15-9-7-14(8-10-15)6-5-11-18-16(17)13(3)4;1-4-15(16)17-11-5-6-13-7-9-14(10-8-13)12(2)3;1-10(2)12-5-7-13(8-6-12)14-9-11-3-4-11/h5-12,15-16,20H,13-14H2,1-4H3;5-13,16-17,20H,14-15H2,1-4H3;6-7,9-10,14-15,18-19H,5,8,11-13H2,1-4H3;7-10,12H,3,5-6,11H2,1-2,4H3;4,7-10,12H,1,5-6,11H2,2-3H3;5-8,10-11H,3-4,9H2,1-2H3
• InChIKey: AJVVQIAJUFNNGL-UHFFFAOYSA-N
• XLogP: 27.54
• TPSA: 129.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.89
LogP ≤ 5	27.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate?

The IUPAC name of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate (CID 157137987) is 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate.

What is the SMILES notation for 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate?

The canonical SMILES for 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate is C=C(C)C(=O)OCCCc1ccc(C(C)C)cc1.C=CC(=O)OCCCc1ccc(C(C)C)cc1.CC(C)CCC(COc1ccc(C(C)C)cc1)OCC1CO1.CC(C)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1.CC(C)OC(COc1ccc(C(C)C)cc1)CSc1ccccc1.CC(C)c1ccc(OCC2CC2)cc1.

What is the InChIKey of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate?

The InChIKey is AJVVQIAJUFNNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO2S.C21H28O2S.C19H30O3.C16H22O2.C15H20O2.C13H18O/c1-15(2)17-5-9-19(10-6-17)23-13-20(24-16(3)4)14-25-21-11-7-18(22)8-12-21;1-16(2)18-10-12-19(13-11-18)22-14-20(23-17(3)4)15-24-21-8-6-5-7-9-21;1-14(2)5-8-18(21-12-19-13-22-19)11-20-17-9-6-16(7-10-17)15(3)4;1-12(2)15-9-7-14(8-10-15)6-5-11-18-16(17)13(3)4;1-4-15(16)17-11-5-6-13-7-9-14(10-8-13)12(2)3;1-10(2)12-5-7-13(8-6-12)14-9-11-3-4-11/h5-12,15-16,20H,13-14H2,1-4H3;5-13,16-17,20H,14-15H2,1-4H3;6-7,9-10,14-15,18-19H,5,8,11-13H2,1-4H3;7-10,12H,3,5-6,11H2,1-2,4H3;4,7-10,12H,1,5-6,11H2,2-3H3;5-8,10-11H,3-4,9H2,1-2H3.

What are the key properties of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate?

1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate has a molecular weight of 1698.89 g/mol, XLogP of 27.54, 44 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate is sourced from PubChem (CID 157137987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).