3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

C12H9ClO4 — CID 170469714

IUPAC3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H9ClO4/c1-17-11(14)4-2-3-8-5-6-9(12(15)16)7-10(8)13/h5-7H,4H2,1H3,(H,15,16)
InChIKeyMAZOEIPDARWSJN-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.95
Rot. Bonds2

About 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (PubChem CID 170469714) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
PubChem CID170469714
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H9ClO4/c1-17-11(14)4-2-3-8-5-6-9(12(15)16)7-10(8)13/h5-7H,4H2,1H3,(H,15,16)
InChIKeyMAZOEIPDARWSJN-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
CID 143783958

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The IUPAC name of 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (CID 170469714) is 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is COC(=O)CC#Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The InChIKey is MAZOEIPDARWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-17-11(14)4-2-3-8-5-6-9(12(15)16)7-10(8)13/h5-7H,4H2,1H3,(H,15,16).
What are the key properties of 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid has a molecular weight of 252.65 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is sourced from PubChem (CID 170469714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).