methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate

C17H13ClO3 — CID 9026728

IUPACmethyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO3/c1-21-17(20)13-7-3-2-6-12(13)10-11-16(19)14-8-4-5-9-15(14)18/h2-11H,1H3/b11-10+
InChIKeyHMYXYMOSPDFPKJ-ZHACJKMWSA-N
MW300.74 g/mol
LogP4.02
Rot. Bonds4

About methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate

methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 9026728) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID9026728
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Namemethyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO3/c1-21-17(20)13-7-3-2-6-12(13)10-11-16(19)14-8-4-5-9-15(14)18/h2-11H,1H3/b11-10+
InChIKeyHMYXYMOSPDFPKJ-ZHACJKMWSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
CID 11708584
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
1-(2-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 84848856
methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9035738
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 134104600
methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
CID 150048479
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate (CID 9026728) is methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/C(=O)c1ccccc1Cl.
What is the InChIKey of methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is HMYXYMOSPDFPKJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-17(20)13-7-3-2-6-12(13)10-11-16(19)14-8-4-5-9-15(14)18/h2-11H,1H3/b11-10+.
What are the key properties of methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 300.74 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9026728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).