3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid

C48H48N2O4 — CID 18721192

IUPAC3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid
SMILESCc1ccc(N(c2ccc(CCC(=O)O)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)O)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1C
InChIInChI=1S/C48H48N2O4/c1-31-7-17-43(29-33(31)3)49(41-19-9-37(10-20-41)13-25-47(51)52)45-23-15-39(27-35(45)5)40-16-24-46(36(6)28-40)50(44-18-8-32(2)34(4)30-44)42-21-11-38(12-22-42)14-26-48(53)54/h7-12,15-24,27-30H,13-14,25-26H2,1-6H3,(H,51,52)(H,53,54)
InChIKeyHNRXWBBPHBOTFA-UHFFFAOYSA-N
MW716.92 g/mol
LogP12.18
Rot. Bonds13

About 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid

3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid (PubChem CID 18721192) has the molecular formula C48H48N2O4 and a molecular weight of 716.92 g/mol. Its IUPAC name is 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid
PubChem CID18721192
Molecular FormulaC48H48N2O4
Molecular Weight716.92 g/mol
Exact Mass716.36
IUPAC Name3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid
SMILESCc1ccc(N(c2ccc(CCC(=O)O)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)O)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1C
InChIInChI=1S/C48H48N2O4/c1-31-7-17-43(29-33(31)3)49(41-19-9-37(10-20-41)13-25-47(51)52)45-23-15-39(27-35(45)5)40-16-24-46(36(6)28-40)50(44-18-8-32(2)34(4)30-44)42-21-11-38(12-22-42)14-26-48(53)54/h7-12,15-24,27-30H,13-14,25-26H2,1-6H3,(H,51,52)(H,53,54)
InChIKeyHNRXWBBPHBOTFA-UHFFFAOYSA-N
XLogP12.18
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid (CID 18721192) is 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid is Cc1ccc(N(c2ccc(CCC(=O)O)cc2)c2ccc(-c3ccc(N(c4ccc(CCC(=O)O)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1C.
What is the InChIKey of 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid?
The InChIKey is HNRXWBBPHBOTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O4/c1-31-7-17-43(29-33(31)3)49(41-19-9-37(10-20-41)13-25-47(51)52)45-23-15-39(27-35(45)5)40-16-24-46(36(6)28-40)50(44-18-8-32(2)34(4)30-44)42-21-11-38(12-22-42)14-26-48(53)54/h7-12,15-24,27-30H,13-14,25-26H2,1-6H3,(H,51,52)(H,53,54).
What are the key properties of 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid?
3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid has a molecular weight of 716.92 g/mol, XLogP of 12.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-[4-[4-[4-(2-carboxyethyl)-N-(3,4-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]propanoic acid is sourced from PubChem (CID 18721192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).