2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid

C24H21Cl2NO5 — CID 59219299

IUPAC2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2NO5/c1-31-22-8-6-18(17-4-2-3-15(9-17)11-23(28)29)12-19(22)13-27-24(30)32-14-16-5-7-20(25)21(26)10-16/h2-10,12H,11,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyACLJBPCEYBMULR-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.72
Rot. Bonds8

About 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid

2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid (PubChem CID 59219299) has the molecular formula C24H21Cl2NO5 and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid
PubChem CID59219299
Molecular FormulaC24H21Cl2NO5
Molecular Weight474.34 g/mol
Exact Mass473.08
IUPAC Name2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2NO5/c1-31-22-8-6-18(17-4-2-3-15(9-17)11-23(28)29)12-19(22)13-27-24(30)32-14-16-5-7-20(25)21(26)10-16/h2-10,12H,11,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyACLJBPCEYBMULR-UHFFFAOYSA-N
XLogP5.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59218875
2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219150
2-[3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 70910343
2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid
CID 59219123
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219155
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
CID 59219235
2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid
CID 74010623
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid
CID 155499378
2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 123520978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid (CID 59219299) is 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid is COc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid?
The InChIKey is ACLJBPCEYBMULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO5/c1-31-22-8-6-18(17-4-2-3-15(9-17)11-23(28)29)12-19(22)13-27-24(30)32-14-16-5-7-20(25)21(26)10-16/h2-10,12H,11,13-14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid?
2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid has a molecular weight of 474.34 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 59219299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).