4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid

C24H29NO3 — CID 71724461

IUPAC4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3cc(c2)CCCCCCCCCC3)cc1
InChIInChI=1S/C24H29NO3/c26-23(25-22-13-11-20(12-14-22)24(27)28)21-16-18-9-7-5-3-1-2-4-6-8-10-19(15-18)17-21/h11-17H,1-10H2,(H,25,26)(H,27,28)
InChIKeyILMOPWRUYKDZRS-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.86
Rot. Bonds3

About 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid

4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid (PubChem CID 71724461) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid
PubChem CID71724461
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3cc(c2)CCCCCCCCCC3)cc1
InChIInChI=1S/C24H29NO3/c26-23(25-22-13-11-20(12-14-22)24(27)28)21-16-18-9-7-5-3-1-2-4-6-8-10-19(15-18)17-21/h11-17H,1-10H2,(H,25,26)(H,27,28)
InChIKeyILMOPWRUYKDZRS-UHFFFAOYSA-N
XLogP5.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59318101
4-[[2-[4-[(4-carboxyphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]benzoic acid
CID 102503336
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Frequently Asked Questions

What is the IUPAC name of 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid?
The IUPAC name of 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid (CID 71724461) is 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid.
What is the SMILES notation for 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid?
The canonical SMILES for 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2cc3cc(c2)CCCCCCCCCC3)cc1.
What is the InChIKey of 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid?
The InChIKey is ILMOPWRUYKDZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c26-23(25-22-13-11-20(12-14-22)24(27)28)21-16-18-9-7-5-3-1-2-4-6-8-10-19(15-18)17-21/h11-17H,1-10H2,(H,25,26)(H,27,28).
What are the key properties of 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid?
4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid has a molecular weight of 379.50 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid is sourced from PubChem (CID 71724461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).