(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

C20H21ClO5 — CID 7683979

IUPAC(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)OCc2ccccc2OC)cc1OC
InChIInChI=1S/C20H21ClO5/c1-4-25-20-16(21)11-14(12-18(20)24-3)9-10-19(22)26-13-15-7-5-6-8-17(15)23-2/h5-12H,4,13H2,1-3H3/b10-9+
InChIKeyHLACXBOGBUQPKJ-MDZDMXLPSA-N
MW376.84 g/mol
LogP4.51
Rot. Bonds8

About (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 7683979) has the molecular formula C20H21ClO5 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID7683979
Molecular FormulaC20H21ClO5
Molecular Weight376.84 g/mol
Exact Mass376.11
IUPAC Name(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)OCc2ccccc2OC)cc1OC
InChIInChI=1S/C20H21ClO5/c1-4-25-20-16(21)11-14(12-18(20)24-3)9-10-19(22)26-13-15-7-5-6-8-17(15)23-2/h5-12H,4,13H2,1-3H3/b10-9+
InChIKeyHLACXBOGBUQPKJ-MDZDMXLPSA-N
XLogP4.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683917
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 171137551
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997
(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 91684969
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683916

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (CID 7683979) is (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is CCOc1c(Cl)cc(/C=C/C(=O)OCc2ccccc2OC)cc1OC.
What is the InChIKey of (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is HLACXBOGBUQPKJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21ClO5/c1-4-25-20-16(21)11-14(12-18(20)24-3)9-10-19(22)26-13-15-7-5-6-8-17(15)23-2/h5-12H,4,13H2,1-3H3/b10-9+.
What are the key properties of (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 376.84 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7683979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).