3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid

C37H35NO4 — CID 143025653

IUPAC3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid
SMILESCCCC1(C(=O)Nc2ccc(-c3ccc(OC(Cc4ccccc4)C(=O)O)cc3)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C37H35NO4/c1-2-23-37(24-21-31(22-25-37)28-11-7-4-8-12-28)36(41)38-32-17-13-29(14-18-32)30-15-19-33(20-16-30)42-34(35(39)40)26-27-9-5-3-6-10-27/h3-22,24,34H,2,23,25-26H2,1H3,(H,38,41)(H,39,40)
InChIKeyOEGJTYKCRPWLKO-UHFFFAOYSA-N
MW557.69 g/mol
LogP8.20
Rot. Bonds11

About 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid

3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid (PubChem CID 143025653) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid
PubChem CID143025653
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Name3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid
SMILESCCCC1(C(=O)Nc2ccc(-c3ccc(OC(Cc4ccccc4)C(=O)O)cc3)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C37H35NO4/c1-2-23-37(24-21-31(22-25-37)28-11-7-4-8-12-28)36(41)38-32-17-13-29(14-18-32)30-15-19-33(20-16-30)42-34(35(39)40)26-27-9-5-3-6-10-27/h3-22,24,34H,2,23,25-26H2,1H3,(H,38,41)(H,39,40)
InChIKeyOEGJTYKCRPWLKO-UHFFFAOYSA-N
XLogP8.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid with MolForge

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Related Compounds

3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid
CID 139882902
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid
CID 11785805
(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100525101
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245412
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175244002

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid?
The IUPAC name of 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid (CID 143025653) is 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid is CCCC1(C(=O)Nc2ccc(-c3ccc(OC(Cc4ccccc4)C(=O)O)cc3)cc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid?
The InChIKey is OEGJTYKCRPWLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO4/c1-2-23-37(24-21-31(22-25-37)28-11-7-4-8-12-28)36(41)38-32-17-13-29(14-18-32)30-15-19-33(20-16-30)42-34(35(39)40)26-27-9-5-3-6-10-27/h3-22,24,34H,2,23,25-26H2,1H3,(H,38,41)(H,39,40).
What are the key properties of 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid?
3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid has a molecular weight of 557.69 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 143025653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).