methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate

C17H13ClO3 — CID 24808600

IUPACmethyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO3/c1-21-17(20)15(11-12-5-3-2-4-6-12)16(19)13-7-9-14(18)10-8-13/h2-11H,1H3/b15-11+
InChIKeyMHMYBMLSDPHRQW-RVDMUPIBSA-N
MW300.74 g/mol
LogP3.78
Rot. Bonds4

About methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate

methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate (PubChem CID 24808600) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
PubChem CID24808600
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Namemethyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO3/c1-21-17(20)15(11-12-5-3-2-4-6-12)16(19)13-7-9-14(18)10-8-13/h2-11H,1H3/b15-11+
InChIKeyMHMYBMLSDPHRQW-RVDMUPIBSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54040645
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
1-chloro-4-[(E)-1-phenylbut-1-en-2-yl]benzene
CID 138980853
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate (CID 24808600) is methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate?
The InChIKey is MHMYBMLSDPHRQW-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-17(20)15(11-12-5-3-2-4-6-12)16(19)13-7-9-14(18)10-8-13/h2-11H,1H3/b15-11+.
What are the key properties of methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate?
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate has a molecular weight of 300.74 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 24808600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).