methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate

C12H14ClNO4 — CID 79203242

IUPACmethyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CCCO
InChIInChI=1S/C12H14ClNO4/c1-18-12(17)9-5-4-8(13)7-10(9)14-11(16)3-2-6-15/h4-5,7,15H,2-3,6H2,1H3,(H,14,16)
InChIKeyIBFKFSDCBFQDNG-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.84
Rot. Bonds5

About methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate

methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate (PubChem CID 79203242) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
PubChem CID79203242
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namemethyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CCCO
InChIInChI=1S/C12H14ClNO4/c1-18-12(17)9-5-4-8(13)7-10(9)14-11(16)3-2-6-15/h4-5,7,15H,2-3,6H2,1H3,(H,14,16)
InChIKeyIBFKFSDCBFQDNG-UHFFFAOYSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
N-(5-chloro-2-fluorophenyl)-5-hydroxypentanamide
CID 79199616
methyl 4-chloro-2-[[2-(2-fluorophenyl)acetyl]amino]benzoate
CID 2090617
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
CID 65264248
methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate
CID 56974967
methyl 4-chloro-2-[(2-piperidin-4-ylacetyl)amino]benzoate
CID 61028552
methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
CID 57443332
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate (CID 79203242) is methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)CCCO.
What is the InChIKey of methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate?
The InChIKey is IBFKFSDCBFQDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-18-12(17)9-5-4-8(13)7-10(9)14-11(16)3-2-6-15/h4-5,7,15H,2-3,6H2,1H3,(H,14,16).
What are the key properties of methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate?
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate has a molecular weight of 271.70 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate is sourced from PubChem (CID 79203242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).