(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate

C16H13ClO2 — CID 23010742

IUPAC(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClO2/c1-12-7-9-14(11-15(12)17)19-16(18)10-8-13-5-3-2-4-6-13/h2-11H,1H3/b10-8+
InChIKeyGEFYYFHHCNQJAK-CSKARUKUSA-N
MW272.73 g/mol
LogP4.27
Rot. Bonds3

About (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate

(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate (PubChem CID 23010742) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
PubChem CID23010742
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClO2/c1-12-7-9-14(11-15(12)17)19-16(18)10-8-13-5-3-2-4-6-13/h2-11H,1H3/b10-8+
InChIKeyGEFYYFHHCNQJAK-CSKARUKUSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(4-chloro-3-methylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 917955
(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917954
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate (CID 23010742) is (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate is Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is GEFYYFHHCNQJAK-CSKARUKUSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-12-7-9-14(11-15(12)17)19-16(18)10-8-13-5-3-2-4-6-13/h2-11H,1H3/b10-8+.
What are the key properties of (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate?
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 272.73 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 23010742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).