ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate

C14H14ClNO3 — CID 134641816

IUPACethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)CCCl)cc1CC#N
InChIInChI=1S/C14H14ClNO3/c1-2-19-14(18)12-4-3-11(13(17)5-7-15)9-10(12)6-8-16/h3-4,9H,2,5-7H2,1H3
InChIKeyFNMWRZUEILONED-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.74
Rot. Bonds6

About ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate

ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate (PubChem CID 134641816) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
PubChem CID134641816
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Nameethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)CCCl)cc1CC#N
InChIInChI=1S/C14H14ClNO3/c1-2-19-14(18)12-4-3-11(13(17)5-7-15)9-10(12)6-8-16/h3-4,9H,2,5-7H2,1H3
InChIKeyFNMWRZUEILONED-UHFFFAOYSA-N
XLogP2.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724
ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
CID 134645141
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
methyl 5-(3-chloropropanoyl)-2-cyanobenzoate
CID 134649390
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate?
The IUPAC name of ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate (CID 134641816) is ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate.
What is the SMILES notation for ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate?
The canonical SMILES for ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate is CCOC(=O)c1ccc(C(=O)CCCl)cc1CC#N.
What is the InChIKey of ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate?
The InChIKey is FNMWRZUEILONED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-19-14(18)12-4-3-11(13(17)5-7-15)9-10(12)6-8-16/h3-4,9H,2,5-7H2,1H3.
What are the key properties of ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate?
ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate has a molecular weight of 279.72 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate is sourced from PubChem (CID 134641816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).