ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate

C20H19ClO4 — CID 54111479

IUPACethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(C)=O
InChIInChI=1S/C20H19ClO4/c1-3-24-20(23)19(14(2)22)12-15-6-10-18(11-7-15)25-13-16-4-8-17(21)9-5-16/h4-12H,3,13H2,1-2H3
InChIKeyNHKPDXXDHJVWSA-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate

ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate (PubChem CID 54111479) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
PubChem CID54111479
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Nameethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(C)=O
InChIInChI=1S/C20H19ClO4/c1-3-24-20(23)19(14(2)22)12-15-6-10-18(11-7-15)25-13-16-4-8-17(21)9-5-16/h4-12H,3,13H2,1-2H3
InChIKeyNHKPDXXDHJVWSA-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate
CID 19578779
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
CID 70109180
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
(E)-2-ethoxycarbonyl-3-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 89110409
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate (CID 54111479) is ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate is CCOC(=O)C(=Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
The InChIKey is NHKPDXXDHJVWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-3-24-20(23)19(14(2)22)12-15-6-10-18(11-7-15)25-13-16-4-8-17(21)9-5-16/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate?
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate has a molecular weight of 358.82 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 54111479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).