ethyl 3-chloro-4-propanoylbenzoate

C12H13ClO3 — CID 134642129

IUPACethyl 3-chloro-4-propanoylbenzoate
SMILESCCOC(=O)c1ccc(C(=O)CC)c(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-3-11(14)9-6-5-8(7-10(9)13)12(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyVWIFDCLWPCWGJY-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.11
Rot. Bonds4

About ethyl 3-chloro-4-propanoylbenzoate

ethyl 3-chloro-4-propanoylbenzoate (PubChem CID 134642129) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 3-chloro-4-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-propanoylbenzoate
PubChem CID134642129
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 3-chloro-4-propanoylbenzoate
SMILESCCOC(=O)c1ccc(C(=O)CC)c(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-3-11(14)9-6-5-8(7-10(9)13)12(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyVWIFDCLWPCWGJY-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-3-chlorobenzoate
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1-(2-chloro-4-methylphenyl)propan-1-one
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ethyl 3,4,5-trichlorobenzoate
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4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
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ethyl 4-[2-(2-bromoethylimino)hydrazinyl]-3-propanoylbenzoate
CID 134984935
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
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1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
4-ethoxycarbonyl-2-hydroxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-propanoylbenzoate?
The IUPAC name of ethyl 3-chloro-4-propanoylbenzoate (CID 134642129) is ethyl 3-chloro-4-propanoylbenzoate.
What is the SMILES notation for ethyl 3-chloro-4-propanoylbenzoate?
The canonical SMILES for ethyl 3-chloro-4-propanoylbenzoate is CCOC(=O)c1ccc(C(=O)CC)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-propanoylbenzoate?
The InChIKey is VWIFDCLWPCWGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-11(14)9-6-5-8(7-10(9)13)12(15)16-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-propanoylbenzoate?
ethyl 3-chloro-4-propanoylbenzoate has a molecular weight of 240.69 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-propanoylbenzoate is sourced from PubChem (CID 134642129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).