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

C18H17ClO4 — CID 7668773

IUPAC(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H17ClO4/c1-21-16-8-6-13(11-17(16)22-2)7-9-18(20)23-12-14-4-3-5-15(19)10-14/h3-11H,12H2,1-2H3/b9-7+
InChIKeyBBDJXCKFEPFUFQ-VQHVLOKHSA-N
MW332.78 g/mol
LogP4.11
Rot. Bonds6

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

(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7668773) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7668773
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C18H17ClO4/c1-21-16-8-6-13(11-17(16)22-2)7-9-18(20)23-12-14-4-3-5-15(19)10-14/h3-11H,12H2,1-2H3/b9-7+
InChIKeyBBDJXCKFEPFUFQ-VQHVLOKHSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200372
[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
CID 58387375
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7668773) is (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2cccc(Cl)c2)cc1OC.
What is the InChIKey of (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BBDJXCKFEPFUFQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-21-16-8-6-13(11-17(16)22-2)7-9-18(20)23-12-14-4-3-5-15(19)10-14/h3-11H,12H2,1-2H3/b9-7+.
What are the key properties of (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 332.78 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7668773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).