3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid

C29H32N2O8 — CID 123937607

IUPAC3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccc(COc2ccc(NC(=O)COc3cccc(C(=O)O)c3)c(N(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C29H32N2O8/c1-29(2,3)39-28(35)31(4)25-16-23(37-17-19-9-11-21(36-5)12-10-19)13-14-24(25)30-26(32)18-38-22-8-6-7-20(15-22)27(33)34/h6-16H,17-18H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyODMWDPADBAFRIE-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.36
Rot. Bonds10

About 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid

3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid (PubChem CID 123937607) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid
PubChem CID123937607
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccc(COc2ccc(NC(=O)COc3cccc(C(=O)O)c3)c(N(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C29H32N2O8/c1-29(2,3)39-28(35)31(4)25-16-23(37-17-19-9-11-21(36-5)12-10-19)13-14-24(25)30-26(32)18-38-22-8-6-7-20(15-22)27(33)34/h6-16H,17-18H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyODMWDPADBAFRIE-UHFFFAOYSA-N
XLogP5.36
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627
3-[2-(2-methylanilino)-2-oxoethoxy]benzoic acid
CID 3420785
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate
CID 139988196
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
3-[2-(2-iodoanilino)-2-oxoethoxy]benzoic acid
CID 43215098
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate
CID 139988070
4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid
CID 54212138
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
2-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 71417144
tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate
CID 18461414
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-methoxybenzoate
CID 7703196
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid (CID 123937607) is 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid is COc1ccc(COc2ccc(NC(=O)COc3cccc(C(=O)O)c3)c(N(C)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid?
The InChIKey is ODMWDPADBAFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-29(2,3)39-28(35)31(4)25-16-23(37-17-19-9-11-21(36-5)12-10-19)13-14-24(25)30-26(32)18-38-22-8-6-7-20(15-22)27(33)34/h6-16H,17-18H2,1-5H3,(H,30,32)(H,33,34).
What are the key properties of 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid?
3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid has a molecular weight of 536.58 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 123937607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).