[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate

C25H19BrN2O8 — CID 19166102

IUPAC[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2OC)cc1Br
InChIInChI=1S/C25H19BrN2O8/c1-34-22-10-4-16(13-20(22)26)6-12-25(29)36-23-11-5-17(14-24(23)35-2)3-7-18-8-9-19(27(30)31)15-21(18)28(32)33/h3-15H,1-2H3/b7-3+,12-6+
InChIKeyKBMPLNZKKMBSIA-MUNPBLSCSA-N
MW555.34 g/mol
LogP6.07
Rot. Bonds9

About [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate

[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate (PubChem CID 19166102) has the molecular formula C25H19BrN2O8 and a molecular weight of 555.34 g/mol. Its IUPAC name is [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
PubChem CID19166102
Molecular FormulaC25H19BrN2O8
Molecular Weight555.34 g/mol
Exact Mass554.03
IUPAC Name[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2OC)cc1Br
InChIInChI=1S/C25H19BrN2O8/c1-34-22-10-4-16(13-20(22)26)6-12-25(29)36-23-11-5-17(14-24(23)35-2)3-7-18-8-9-19(27(30)31)15-21(18)28(32)33/h3-15H,1-2H3/b7-3+,12-6+
InChIKeyKBMPLNZKKMBSIA-MUNPBLSCSA-N
XLogP6.07
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.34
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate
CID 19205212
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19171712
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate (CID 19166102) is [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2OC)cc1Br.
What is the InChIKey of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
The InChIKey is KBMPLNZKKMBSIA-MUNPBLSCSA-N. The full InChI is InChI=1S/C25H19BrN2O8/c1-34-22-10-4-16(13-20(22)26)6-12-25(29)36-23-11-5-17(14-24(23)35-2)3-7-18-8-9-19(27(30)31)15-21(18)28(32)33/h3-15H,1-2H3/b7-3+,12-6+.
What are the key properties of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate has a molecular weight of 555.34 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19166102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).