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

C20H18ClNO4 — CID 8740163

IUPAC(5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C20H18ClNO4/c1-3-25-18-7-4-14(5-8-18)10-15(12-22)20(23)26-13-16-11-17(21)6-9-19(16)24-2/h4-11H,3,13H2,1-2H3/b15-10+
InChIKeyRPXPISNKSSREHF-XNTDXEJSSA-N
MW371.82 g/mol
LogP4.40
Rot. Bonds7

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

(5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8740163) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8740163
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C20H18ClNO4/c1-3-25-18-7-4-14(5-8-18)10-15(12-22)20(23)26-13-16-11-17(21)6-9-19(16)24-2/h4-11H,3,13H2,1-2H3/b15-10+
InChIKeyRPXPISNKSSREHF-XNTDXEJSSA-N
XLogP4.40
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884747
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537484
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740210
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(E)-3-(4-ethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336384
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8740163) is (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is RPXPISNKSSREHF-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-3-25-18-7-4-14(5-8-18)10-15(12-22)20(23)26-13-16-11-17(21)6-9-19(16)24-2/h4-11H,3,13H2,1-2H3/b15-10+.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
(5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 371.82 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8740163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).