3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid

C35H47Cl2FN3O11P — CID 70135688

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C15H22ClNO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;6-8,12H,5,9-10H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyVMRHFFLQUKMEMB-UHFFFAOYSA-N
MW806.65 g/mol
LogP6.54
Rot. Bonds13

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid (PubChem CID 70135688) has the molecular formula C35H47Cl2FN3O11P and a molecular weight of 806.65 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid
PubChem CID70135688
Molecular FormulaC35H47Cl2FN3O11P
Molecular Weight806.65 g/mol
Exact Mass805.23
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C15H22ClNO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;6-8,12H,5,9-10H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyVMRHFFLQUKMEMB-UHFFFAOYSA-N
XLogP6.54
TPSA192.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.65
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid (CID 70135688) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid?
The InChIKey is VMRHFFLQUKMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C15H22ClNO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;6-8,12H,5,9-10H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid has a molecular weight of 806.65 g/mol, XLogP of 6.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).