2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid

C17H24ClNO4 — CID 69205141

IUPAC2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid
SMILESCCCCCCCOc1ccc(Cl)cc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H24ClNO4/c1-3-4-5-6-7-10-23-15-9-8-13(18)11-14(15)16(20)19-12(2)17(21)22/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYEJGQNQRQJBIPA-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.89
Rot. Bonds10

About 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid

2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid (PubChem CID 69205141) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid
PubChem CID69205141
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Name2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid
SMILESCCCCCCCOc1ccc(Cl)cc1C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H24ClNO4/c1-3-4-5-6-7-10-23-15-9-8-13(18)11-14(15)16(20)19-12(2)17(21)22/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYEJGQNQRQJBIPA-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-5-chlorobenzohydrazide
CID 54795706
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-(3-methylbutoxy)-N-[(1S)-1-phenylethyl]benzamide
CID 141125104
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
5-bromo-N'-[2-(2,4-dichlorophenoxy)propanoyl]-2-hexoxybenzohydrazide
CID 17343512
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
CID 119170646
5-chloro-2-heptoxy-N'-hydroxybenzenecarboximidamide
CID 76944556
4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid
CID 120689709

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid (CID 69205141) is 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid is CCCCCCCOc1ccc(Cl)cc1C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid?
The InChIKey is YEJGQNQRQJBIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-3-4-5-6-7-10-23-15-9-8-13(18)11-14(15)16(20)19-12(2)17(21)22/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid?
2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid has a molecular weight of 341.84 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 69205141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).