[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C25H21NO6 — CID 19175246

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H21NO6/c1-30-24-17-20(15-16-26(28)29)9-13-23(24)32-25(27)14-10-19-7-11-22(12-8-19)31-18-21-5-3-2-4-6-21/h2-17H,18H2,1H3/b14-10+,16-15+
InChIKeyZBOIJOXGPOWSMJ-MQIHADEYSA-N
MW431.44 g/mol
LogP5.14
Rot. Bonds9

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 19175246) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID19175246
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H21NO6/c1-30-24-17-20(15-16-26(28)29)9-13-23(24)32-25(27)14-10-19-7-11-22(12-8-19)31-18-21-5-3-2-4-6-21/h2-17H,18H2,1H3/b14-10+,16-15+
InChIKeyZBOIJOXGPOWSMJ-MQIHADEYSA-N
XLogP5.14
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)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

[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
1-methoxy-2-[(4-methoxyphenyl)methoxy]-4-[(E)-2-nitroethenyl]benzene
CID 10946993
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19184950
1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
CID 974554
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
CID 19226161
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 19175246) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is ZBOIJOXGPOWSMJ-MQIHADEYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-30-24-17-20(15-16-26(28)29)9-13-23(24)32-25(27)14-10-19-7-11-22(12-8-19)31-18-21-5-3-2-4-6-21/h2-17H,18H2,1H3/b14-10+,16-15+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 431.44 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19175246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).