5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid

C29H46ClNO3 — CID 70363049

IUPAC5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C29H46ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)31-27-23-22-25(30)24-26(27)29(33)34/h9-10,22-24H,2-8,11-21H2,1H3,(H,31,32)(H,33,34)/b10-9-
InChIKeyWMSPSTMIBYWCSX-KTKRTIGZSA-N
MW492.14 g/mol
LogP9.57
Rot. Bonds21

About 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid

5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid (PubChem CID 70363049) has the molecular formula C29H46ClNO3 and a molecular weight of 492.14 g/mol. Its IUPAC name is 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
PubChem CID70363049
Molecular FormulaC29H46ClNO3
Molecular Weight492.14 g/mol
Exact Mass491.32
IUPAC Name5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C29H46ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)31-27-23-22-25(30)24-26(27)29(33)34/h9-10,22-24H,2-8,11-21H2,1H3,(H,31,32)(H,33,34)/b10-9-
InChIKeyWMSPSTMIBYWCSX-KTKRTIGZSA-N
XLogP9.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.14
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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CID 54292093
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CID 3474363
N-(4-chloro-2-fluorophenyl)dodecanamide
CID 4598315
N-(4-chloro-2-fluorophenyl)heptanamide
CID 4055752
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
2-(hexacosanoylamino)benzoic acid
CID 123304158
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid (CID 70363049) is 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid?
The InChIKey is WMSPSTMIBYWCSX-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H46ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)31-27-23-22-25(30)24-26(27)29(33)34/h9-10,22-24H,2-8,11-21H2,1H3,(H,31,32)(H,33,34)/b10-9-.
What are the key properties of 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid?
5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid has a molecular weight of 492.14 g/mol, XLogP of 9.57, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid is sourced from PubChem (CID 70363049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).