[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate

C26H23NO5 — CID 39114483

IUPAC[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)cc1OC
InChIInChI=1S/C26H23NO5/c1-17-6-5-7-20(12-17)26(28)32-23-10-8-18(14-24(23)30-3)13-21(16-27)19-9-11-22(29-2)25(15-19)31-4/h5-15H,1-4H3/b21-13-
InChIKeyNDMJZLGIVHNYFQ-BKUYFWCQSA-N
MW429.47 g/mol
LogP5.30
Rot. Bonds7

About [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate

[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 39114483) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
PubChem CID39114483
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)cc1OC
InChIInChI=1S/C26H23NO5/c1-17-6-5-7-20(12-17)26(28)32-23-10-8-18(14-24(23)30-3)13-21(16-27)19-9-11-22(29-2)25(15-19)31-4/h5-15H,1-4H3/b21-13-
InChIKeyNDMJZLGIVHNYFQ-BKUYFWCQSA-N
XLogP5.30
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 39114515
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 39114761
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate (CID 39114483) is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate is COc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate?
The InChIKey is NDMJZLGIVHNYFQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H23NO5/c1-17-6-5-7-20(12-17)26(28)32-23-10-8-18(14-24(23)30-3)13-21(16-27)19-9-11-22(29-2)25(15-19)31-4/h5-15H,1-4H3/b21-13-.
What are the key properties of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate?
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 429.47 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 39114483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).