methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate

C17H13ClO3 — CID 146010493

IUPACmethyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H13ClO3/c1-21-17(20)15-11-13(18)8-9-14(15)16(19)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeyMGUOLLIZPMQPHF-JXMROGBWSA-N
MW300.74 g/mol
LogP4.02
Rot. Bonds4

About methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate

methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate (PubChem CID 146010493) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
PubChem CID146010493
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Namemethyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H13ClO3/c1-21-17(20)15-11-13(18)8-9-14(15)16(19)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeyMGUOLLIZPMQPHF-JXMROGBWSA-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

methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
CID 11565405
(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one
CID 151021949
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 6447969
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate?
The IUPAC name of methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate (CID 146010493) is methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate is COC(=O)c1cc(Cl)ccc1C(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate?
The InChIKey is MGUOLLIZPMQPHF-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-17(20)15-11-13(18)8-9-14(15)16(19)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+.
What are the key properties of methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate?
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]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 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate is sourced from PubChem (CID 146010493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).