[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate

C24H18BrNO4 — CID 39114660

IUPAC[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1
InChIInChI=1S/C24H18BrNO4/c1-28-21-9-7-17(8-10-21)19(15-26)12-16-6-11-22(23(13-16)29-2)30-24(27)18-4-3-5-20(25)14-18/h3-14H,1-2H3/b19-12-
InChIKeyUPRAHIFEMVLOGQ-UNOMPAQXSA-N
MW464.32 g/mol
LogP5.75
Rot. Bonds6

About [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 39114660) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID39114660
Molecular FormulaC24H18BrNO4
Molecular Weight464.32 g/mol
Exact Mass463.04
IUPAC Name[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1
InChIInChI=1S/C24H18BrNO4/c1-28-21-9-7-17(8-10-21)19(15-26)12-16-6-11-22(23(13-16)29-2)30-24(27)18-4-3-5-20(25)14-18/h3-14H,1-2H3/b19-12-
InChIKeyUPRAHIFEMVLOGQ-UNOMPAQXSA-N
XLogP5.75
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(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-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225483
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
(Z)-2-cyano-3-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 56777674
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 39114515

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate (CID 39114660) is [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate is COc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is UPRAHIFEMVLOGQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-28-21-9-7-17(8-10-21)19(15-26)12-16-6-11-22(23(13-16)29-2)30-24(27)18-4-3-5-20(25)14-18/h3-14H,1-2H3/b19-12-.
What are the key properties of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 464.32 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 39114660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).