2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid

C24H21NO3 — CID 139665917

IUPAC2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid
SMILESO=C(CCC=CC=Cc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C24H21NO3/c26-23(25-22-13-8-7-12-21(22)24(27)28)14-4-2-1-3-9-18-15-16-19-10-5-6-11-20(19)17-18/h1-3,5-13,15-17H,4,14H2,(H,25,26)(H,27,28)
InChIKeyKXSGLTPWLWGAGO-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.53
Rot. Bonds7

About 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid

2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid (PubChem CID 139665917) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid.

Molecular Properties

Compound Name2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid
PubChem CID139665917
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid
SMILESO=C(CCC=CC=Cc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C24H21NO3/c26-23(25-22-13-8-7-12-21(22)24(27)28)14-4-2-1-3-9-18-15-16-19-10-5-6-11-20(19)17-18/h1-3,5-13,15-17H,4,14H2,(H,25,26)(H,27,28)
InChIKeyKXSGLTPWLWGAGO-UHFFFAOYSA-N
XLogP5.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid
CID 6440733
2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid
CID 139665889
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
(E)-5-naphthalen-2-ylpent-4-enoic acid
CID 10263103
2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146171757
2-(5-chloropentanoylamino)benzoic acid
CID 61251047
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(6-phenylhexa-1,3,5-trienyl)naphthalene
CID 2818391
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
3-(4-naphthalen-2-ylbutanoylamino)pyridine-4-carboxylic acid
CID 71767585

Frequently Asked Questions

What is the IUPAC name of 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid?
The IUPAC name of 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid (CID 139665917) is 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid.
What is the SMILES notation for 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid?
The canonical SMILES for 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid is O=C(CCC=CC=Cc1ccc2ccccc2c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid?
The InChIKey is KXSGLTPWLWGAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c26-23(25-22-13-8-7-12-21(22)24(27)28)14-4-2-1-3-9-18-15-16-19-10-5-6-11-20(19)17-18/h1-3,5-13,15-17H,4,14H2,(H,25,26)(H,27,28).
What are the key properties of 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid?
2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid is sourced from PubChem (CID 139665917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).