(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate

C17H15ClO4 — CID 732877

IUPAC(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H15ClO4/c1-20-15-7-3-12(16(11-15)21-2)4-10-17(19)22-14-8-5-13(18)6-9-14/h3-11H,1-2H3
InChIKeyRURJRXYXNSBHIC-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.98
Rot. Bonds5

About (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate

(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 732877) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID732877
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H15ClO4/c1-20-15-7-3-12(16(11-15)21-2)4-10-17(19)22-14-8-5-13(18)6-9-14/h3-11H,1-2H3
InChIKeyRURJRXYXNSBHIC-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4247745
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603161
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 732877) is (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is RURJRXYXNSBHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-20-15-7-3-12(16(11-15)21-2)4-10-17(19)22-14-8-5-13(18)6-9-14/h3-11H,1-2H3.
What are the key properties of (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate?
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 318.76 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 732877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).