4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid

C20H17NO4 — CID 141457980

IUPAC4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid
SMILESNC1(c2ccc(C(=O)O)cc2)C=CC(c2ccc(C(=O)O)cc2)=CC1
InChIInChI=1S/C20H17NO4/c21-20(17-7-5-16(6-8-17)19(24)25)11-9-14(10-12-20)13-1-3-15(4-2-13)18(22)23/h1-11H,12,21H2,(H,22,23)(H,24,25)
InChIKeyLKEWOVDPYGQUGL-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.28
Rot. Bonds4

About 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid

4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid (PubChem CID 141457980) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid
PubChem CID141457980
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid
SMILESNC1(c2ccc(C(=O)O)cc2)C=CC(c2ccc(C(=O)O)cc2)=CC1
InChIInChI=1S/C20H17NO4/c21-20(17-7-5-16(6-8-17)19(24)25)11-9-14(10-12-20)13-1-3-15(4-2-13)18(22)23/h1-11H,12,21H2,(H,22,23)(H,24,25)
InChIKeyLKEWOVDPYGQUGL-UHFFFAOYSA-N
XLogP3.28
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione
CID 175586652
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid
CID 67829919
terephthalic acid
CID 160582437
4-[1-(4-aminophenyl)-4-phenylcyclohexa-2,4-dien-1-yl]aniline
CID 70010989
4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid
CID 123866797
4-(4-ethenylphenyl)benzoic acid
CID 10955203
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
CID 152526557
4-(1-phenylcyclopropyl)benzoic acid
CID 19600113

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid?
The IUPAC name of 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid (CID 141457980) is 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid?
The canonical SMILES for 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid is NC1(c2ccc(C(=O)O)cc2)C=CC(c2ccc(C(=O)O)cc2)=CC1.
What is the InChIKey of 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid?
The InChIKey is LKEWOVDPYGQUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c21-20(17-7-5-16(6-8-17)19(24)25)11-9-14(10-12-20)13-1-3-15(4-2-13)18(22)23/h1-11H,12,21H2,(H,22,23)(H,24,25).
What are the key properties of 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid?
4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid is sourced from PubChem (CID 141457980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).