ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C29H37NO6 — CID 170557441

IUPACethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1cc(OC)c(OC)c(OC)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H37NO6/c1-11-36-27(32)19(16-30)24(18-14-22(33-8)26(35-10)23(15-18)34-9)17-12-20(28(2,3)4)25(31)21(13-17)29(5,6)7/h12-15,31H,11H2,1-10H3
InChIKeyBXSLWSGQKKQAEC-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.90
Rot. Bonds7

About ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 170557441) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID170557441
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Nameethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1cc(OC)c(OC)c(OC)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H37NO6/c1-11-36-27(32)19(16-30)24(18-14-22(33-8)26(35-10)23(15-18)34-9)17-12-20(28(2,3)4)25(31)21(13-17)29(5,6)7/h12-15,31H,11H2,1-10H3
InChIKeyBXSLWSGQKKQAEC-UHFFFAOYSA-N
XLogP5.90
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 170557430
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 170557441) is ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is CCOC(=O)C(C#N)=C(c1cc(OC)c(OC)c(OC)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is BXSLWSGQKKQAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-11-36-27(32)19(16-30)24(18-14-22(33-8)26(35-10)23(15-18)34-9)17-12-20(28(2,3)4)25(31)21(13-17)29(5,6)7/h12-15,31H,11H2,1-10H3.
What are the key properties of ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 495.62 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 170557441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).