(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C19H17NO5 — CID 7934976

IUPAC(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C19H17NO5/c1-22-16-10-13(11-17(23-2)19(16)24-3)8-9-18(21)25-15-7-5-4-6-14(15)12-20/h4-11H,1-3H3/b9-8+
InChIKeyZWWZPSKOVZKWAE-CMDGGOBGSA-N
MW339.35 g/mol
LogP3.20
Rot. Bonds6

About (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 7934976) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID7934976
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C19H17NO5/c1-22-16-10-13(11-17(23-2)19(16)24-3)8-9-18(21)25-15-7-5-4-6-14(15)12-20/h4-11H,1-3H3/b9-8+
InChIKeyZWWZPSKOVZKWAE-CMDGGOBGSA-N
XLogP3.20
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 76855200
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8914994
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3990734
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 7934976) is (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccccc2C#N)cc(OC)c1OC.
What is the InChIKey of (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is ZWWZPSKOVZKWAE-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17NO5/c1-22-16-10-13(11-17(23-2)19(16)24-3)8-9-18(21)25-15-7-5-4-6-14(15)12-20/h4-11H,1-3H3/b9-8+.
What are the key properties of (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7934976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).