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

C20H19NO4 — CID 8887692

IUPAC(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCc2ccccc2C#N)ccc1OC
InChIInChI=1S/C20H19NO4/c1-3-24-19-12-15(8-10-18(19)23-2)9-11-20(22)25-14-17-7-5-4-6-16(17)13-21/h4-12H,3,14H2,1-2H3/b11-9+
InChIKeyVMPOAFYJJKFHFS-PKNBQFBNSA-N
MW337.38 g/mol
LogP3.72
Rot. Bonds7

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

(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 8887692) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID8887692
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCc2ccccc2C#N)ccc1OC
InChIInChI=1S/C20H19NO4/c1-3-24-19-12-15(8-10-18(19)23-2)9-11-20(22)25-14-17-7-5-4-6-16(17)13-21/h4-12H,3,14H2,1-2H3/b11-9+
InChIKeyVMPOAFYJJKFHFS-PKNBQFBNSA-N
XLogP3.72
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.72
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-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341
(2-cyanophenyl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7571220
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577220
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791018
ethyl (E)-3-[4-[[5-[(2-cyanophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 140599240
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654255
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 8887692) is (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCc2ccccc2C#N)ccc1OC.
What is the InChIKey of (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is VMPOAFYJJKFHFS-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-24-19-12-15(8-10-18(19)23-2)9-11-20(22)25-14-17-7-5-4-6-16(17)13-21/h4-12H,3,14H2,1-2H3/b11-9+.
What are the key properties of (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8887692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).