(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate

C18H17ClO2 — CID 7935420

IUPAC(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc(C)c(OC(=O)/C=C/c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H17ClO2/c1-12-4-5-13(2)18(14(12)3)21-17(20)11-8-15-6-9-16(19)10-7-15/h4-11H,1-3H3/b11-8+
InChIKeyDCNJMOBEJMMMDQ-DHZHZOJOSA-N
MW300.79 g/mol
LogP4.88
Rot. Bonds3

About (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate

(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7935420) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7935420
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc(C)c(OC(=O)/C=C/c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H17ClO2/c1-12-4-5-13(2)18(14(12)3)21-17(20)11-8-15-6-9-16(19)10-7-15/h4-11H,1-3H3/b11-8+
InChIKeyDCNJMOBEJMMMDQ-DHZHZOJOSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.88
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

(2,3,6-trimethylphenyl) (E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 52567173
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 723876
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39199925
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
CID 54854829
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7935420) is (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1ccc(C)c(OC(=O)/C=C/c2ccc(Cl)cc2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is DCNJMOBEJMMMDQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-12-4-5-13(2)18(14(12)3)21-17(20)11-8-15-6-9-16(19)10-7-15/h4-11H,1-3H3/b11-8+.
What are the key properties of (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
(2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 300.79 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7935420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).