3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid

C31H31NO4 — CID 163836371

IUPAC3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid
SMILESCC1(CCC(=O)O)C=CC(N(c2ccc(CCC(=O)O)cc2)c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C31H31NO4/c1-31(22-19-30(35)36)20-17-28(18-21-31)32(26-12-7-23(8-13-26)9-16-29(33)34)27-14-10-25(11-15-27)24-5-3-2-4-6-24/h2-8,10-15,17-18,20H,9,16,19,21-22H2,1H3,(H,33,34)(H,35,36)
InChIKeyOIBRSSXFSIYKPO-UHFFFAOYSA-N
MW481.59 g/mol
LogP7.22
Rot. Bonds10

About 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid

3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid (PubChem CID 163836371) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid
PubChem CID163836371
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid
SMILESCC1(CCC(=O)O)C=CC(N(c2ccc(CCC(=O)O)cc2)c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C31H31NO4/c1-31(22-19-30(35)36)20-17-28(18-21-31)32(26-12-7-23(8-13-26)9-16-29(33)34)27-14-10-25(11-15-27)24-5-3-2-4-6-24/h2-8,10-15,17-18,20H,9,16,19,21-22H2,1H3,(H,33,34)(H,35,36)
InChIKeyOIBRSSXFSIYKPO-UHFFFAOYSA-N
XLogP7.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid (CID 163836371) is 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid is CC1(CCC(=O)O)C=CC(N(c2ccc(CCC(=O)O)cc2)c2ccc(-c3ccccc3)cc2)=CC1.
What is the InChIKey of 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid?
The InChIKey is OIBRSSXFSIYKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-31(22-19-30(35)36)20-17-28(18-21-31)32(26-12-7-23(8-13-26)9-16-29(33)34)27-14-10-25(11-15-27)24-5-3-2-4-6-24/h2-8,10-15,17-18,20H,9,16,19,21-22H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid?
3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid has a molecular weight of 481.59 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid is sourced from PubChem (CID 163836371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).