4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid

C12H14ClNO4 — CID 114018149

IUPAC4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-2-5-18-7-11(15)14-10-6-8(12(16)17)3-4-9(10)13/h3-4,6H,2,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySMIGJZQTCJNEHC-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.40
Rot. Bonds6

About 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid

4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid (PubChem CID 114018149) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid
PubChem CID114018149
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-2-5-18-7-11(15)14-10-6-8(12(16)17)3-4-9(10)13/h3-4,6H,2,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySMIGJZQTCJNEHC-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.40
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

4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
methyl 3-[[2-(2-aminoethoxy)acetyl]amino]-4-chlorobenzoate
CID 79473643
N-(2,5-dichloro-4-methylphenyl)-2-propoxyacetamide
CID 103841314
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-methoxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63744788
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
4-chloro-3-[[2-(pyridine-4-carbonyloxy)acetyl]amino]benzoic acid
CID 23802638
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid
CID 107753190
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid (CID 114018149) is 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid is CCCOCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid?
The InChIKey is SMIGJZQTCJNEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-5-18-7-11(15)14-10-6-8(12(16)17)3-4-9(10)13/h3-4,6H,2,5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid?
4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 114018149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).