2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid

C24H23NO4 — CID 139665889

IUPAC2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid
SMILESO=C(CCC/C=C/COc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C24H23NO4/c26-23(25-22-12-7-6-11-21(22)24(27)28)13-3-1-2-8-16-29-20-15-14-18-9-4-5-10-19(18)17-20/h2,4-12,14-15,17H,1,3,13,16H2,(H,25,26)(H,27,28)/b8-2+
InChIKeyMTQGDOFKERHJHX-KRXBUXKQSA-N
MW389.45 g/mol
LogP5.28
Rot. Bonds9

About 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid

2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid (PubChem CID 139665889) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid
PubChem CID139665889
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid
SMILESO=C(CCC/C=C/COc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C24H23NO4/c26-23(25-22-12-7-6-11-21(22)24(27)28)13-3-1-2-8-16-29-20-15-14-18-9-4-5-10-19(18)17-20/h2,4-12,14-15,17H,1,3,13,16H2,(H,25,26)(H,27,28)/b8-2+
InChIKeyMTQGDOFKERHJHX-KRXBUXKQSA-N
XLogP5.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-naphthalen-2-ylhepta-4,6-dienoylamino)benzoic acid
CID 139665917
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
2-(5-chloropentanoylamino)benzoic acid
CID 61251047
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
CID 11552978
3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
CID 108766557
2-[4-[(1R,2R)-2-[(E)-2-naphthalen-2-ylethenyl]cyclopropyl]butanoylamino]benzoic acid
CID 6440733
2-[[3-[(2-naphthalen-2-yloxyacetyl)amino]benzoyl]amino]benzoic acid
CID 1107335
2-[[2-[6-[6-[(2E)-3,7-dimethylocta-2,6-dienoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111601
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-[(2-naphthalen-2-yloxyacetyl)amino]-N-prop-2-enylbenzamide
CID 4932273
N-[2-(4-methylanilino)phenyl]-4-naphthalen-2-yloxybutanamide
CID 108767376
2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602754

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid (CID 139665889) is 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid is O=C(CCC/C=C/COc1ccc2ccccc2c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid?
The InChIKey is MTQGDOFKERHJHX-KRXBUXKQSA-N. The full InChI is InChI=1S/C24H23NO4/c26-23(25-22-12-7-6-11-21(22)24(27)28)13-3-1-2-8-16-29-20-15-14-18-9-4-5-10-19(18)17-20/h2,4-12,14-15,17H,1,3,13,16H2,(H,25,26)(H,27,28)/b8-2+.
What are the key properties of 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid?
2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid has a molecular weight of 389.45 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-7-naphthalen-2-yloxyhept-5-enoyl]amino]benzoic acid is sourced from PubChem (CID 139665889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).