ethyl 2-[(4-chlorophenyl)methylidene]butanoate

C13H15ClO2 — CID 67451347

IUPACethyl 2-[(4-chlorophenyl)methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(Cl)cc1)CC
InChIInChI=1S/C13H15ClO2/c1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyVJIBUQLRCUNXBY-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-[(4-chlorophenyl)methylidene]butanoate

ethyl 2-[(4-chlorophenyl)methylidene]butanoate (PubChem CID 67451347) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methylidene]butanoate
PubChem CID67451347
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Nameethyl 2-[(4-chlorophenyl)methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(Cl)cc1)CC
InChIInChI=1S/C13H15ClO2/c1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyVJIBUQLRCUNXBY-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl] ethyl carbonate
CID 54604290
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate
CID 59997938
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (2E)-2-(9H-fluoren-2-ylmethylidene)butanoate
CID 124637634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylidene]butanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methylidene]butanoate (CID 67451347) is ethyl 2-[(4-chlorophenyl)methylidene]butanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylidene]butanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylidene]butanoate is CCOC(=O)C(=Cc1ccc(Cl)cc1)CC.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylidene]butanoate?
The InChIKey is VJIBUQLRCUNXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methylidene]butanoate?
ethyl 2-[(4-chlorophenyl)methylidene]butanoate has a molecular weight of 238.71 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methylidene]butanoate is sourced from PubChem (CID 67451347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).