2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid

C30H27NO5 — CID 59218875

IUPAC2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H27NO5/c1-35-28-15-14-26(25-9-5-6-22(16-25)17-29(32)33)18-27(28)19-31-30(34)36-20-21-10-12-24(13-11-21)23-7-3-2-4-8-23/h2-16,18H,17,19-20H2,1H3,(H,31,34)(H,32,33)
InChIKeySSNWCAAPGSZSHR-UHFFFAOYSA-N
MW481.55 g/mol
LogP6.08
Rot. Bonds9

About 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid

2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid (PubChem CID 59218875) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
PubChem CID59218875
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Name2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H27NO5/c1-35-28-15-14-26(25-9-5-6-22(16-25)17-29(32)33)18-27(28)19-31-30(34)36-20-21-10-12-24(13-11-21)23-7-3-2-4-8-23/h2-16,18H,17,19-20H2,1H3,(H,31,34)(H,32,33)
InChIKeySSNWCAAPGSZSHR-UHFFFAOYSA-N
XLogP6.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-[[(3,4-dichlorophenyl)methoxycarbonylamino]methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 59219299
2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219150
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
2-[3-[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219155
2-[3-[4-methoxy-3-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]phenyl]acetic acid
CID 59219123
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
2-[3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 70910343
ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
CID 59219235
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311
2-[3-[5-(carboxymethyl)-6-methoxynaphthalen-2-yl]phenyl]acetic acid
CID 155499378
benzyl N-[4-[3-[4-(hydroxymethyl)phenyl]phenyl]butyl]carbamate
CID 67456713

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid (CID 59218875) is 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid is COc1ccc(-c2cccc(CC(=O)O)c2)cc1CNC(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is SSNWCAAPGSZSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5/c1-35-28-15-14-26(25-9-5-6-22(16-25)17-29(32)33)18-27(28)19-31-30(34)36-20-21-10-12-24(13-11-21)23-7-3-2-4-8-23/h2-16,18H,17,19-20H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid?
2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 481.55 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methoxy-3-[[(4-phenylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59218875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).