5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid

C12H14ClNO4 — CID 2317183

IUPAC5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1ccc(NC(=O)CCCC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO4/c1-18-10-6-5-8(7-9(10)13)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyBMFJDOHIVYUJCA-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.54
Rot. Bonds6

About 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid

5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid (PubChem CID 2317183) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid
PubChem CID2317183
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1ccc(NC(=O)CCCC(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO4/c1-18-10-6-5-8(7-9(10)13)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyBMFJDOHIVYUJCA-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Acetamide, N-(3-chloro-4-methoxyphenyl)-
CID 23474
Carbamic acid, (3-chloro-4-methoxyphenyl)-, 1-methylethyl ester
CID 94705
N-(3-chloro-4-ethoxyphenyl)acetamide
CID 13799749
N-(3-chloro-4-methoxyphenyl)-3-methyl-2-butenamide
CID 731858
Phenyl (3-chloro-4-methoxyphenyl)carbamate
CID 731707
N-(3-chloro-4-methoxyphenyl)-2-methoxyacetamide
CID 886049
Methyl 4-(3-chloro-4-hydroxyanilino)-4-oxo-2-butenoate
CID 851920
[2-(3-Chloro-4-methoxyanilino)-2-oxoethyl] acetate
CID 2089660
Ethyl [(3-chloro-4-methoxyphenyl)amino](oxo)acetate
CID 2273643
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2370685
N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 2971218
4-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 5901690

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid (CID 2317183) is 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid is COc1ccc(NC(=O)CCCC(=O)O)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid?
The InChIKey is BMFJDOHIVYUJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-18-10-6-5-8(7-9(10)13)14-11(15)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid?
5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 2317183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).