methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate

C16H13ClO2 — CID 25192532

IUPACmethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H13ClO2/c1-19-16(18)15(13-7-3-2-4-8-13)11-12-6-5-9-14(17)10-12/h2-11H,1H3/b15-11+
InChIKeyHYXCDGVFNGVFAP-RVDMUPIBSA-N
MW272.73 g/mol
LogP4.05
Rot. Bonds3

About methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate

methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate (PubChem CID 25192532) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
PubChem CID25192532
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Namemethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H13ClO2/c1-19-16(18)15(13-7-3-2-4-8-13)11-12-6-5-9-14(17)10-12/h2-11H,1H3/b15-11+
InChIKeyHYXCDGVFNGVFAP-RVDMUPIBSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 164824226
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
methyl (Z)-3-(3-chlorophenyl)-2-(iodomethyl)prop-2-enoate
CID 141213977
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
(1E)-1-(3-chlorophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160883901
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 58952572
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955993
N-[(4-chlorophenyl)methyl]-3-(3-methoxyphenyl)-2-phenylprop-2-enamide
CID 5038246
(E)-3-(3-chlorophenyl)-2-phenylprop-2-enal
CID 82117781

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
The IUPAC name of methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate (CID 25192532) is methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate is COC(=O)/C(=C/c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
The InChIKey is HYXCDGVFNGVFAP-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-19-16(18)15(13-7-3-2-4-8-13)11-12-6-5-9-14(17)10-12/h2-11H,1H3/b15-11+.
What are the key properties of methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate has a molecular weight of 272.73 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 25192532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).