(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate

C18H17ClO3 — CID 917991

IUPAC(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C18H17ClO3/c1-12-10-16(11-13(2)18(12)19)22-17(20)9-6-14-4-7-15(21-3)8-5-14/h4-11H,1-3H3/b9-6+
InChIKeyBGVDFHSCYWBYFO-RMKNXTFCSA-N
MW316.78 g/mol
LogP4.58
Rot. Bonds4

About (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate

(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 917991) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID917991
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C18H17ClO3/c1-12-10-16(11-13(2)18(12)19)22-17(20)9-6-14-4-7-15(21-3)8-5-14/h4-11H,1-3H3/b9-6+
InChIKeyBGVDFHSCYWBYFO-RMKNXTFCSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19181707
(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67979099
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 917991) is (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BGVDFHSCYWBYFO-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-12-10-16(11-13(2)18(12)19)22-17(20)9-6-14-4-7-15(21-3)8-5-14/h4-11H,1-3H3/b9-6+.
What are the key properties of (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 316.78 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 917991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).