1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene

C23H21NO4 — CID 158230678

IUPAC1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
SMILESCc1ccc(/C=C/[N+](=O)[O-])c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C23H21NO4/c1-18-12-13-21(14-15-24(25)26)23(28-17-20-10-6-3-7-11-20)22(18)27-16-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3/b15-14+
InChIKeyKMNRFDUTGLEHLT-CCEZHUSRSA-N
MW375.42 g/mol
LogP5.40
Rot. Bonds8

About 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene

1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene (PubChem CID 158230678) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
PubChem CID158230678
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
SMILESCc1ccc(/C=C/[N+](=O)[O-])c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C23H21NO4/c1-18-12-13-21(14-15-24(25)26)23(28-17-20-10-6-3-7-11-20)22(18)27-16-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3/b15-14+
InChIKeyKMNRFDUTGLEHLT-CCEZHUSRSA-N
XLogP5.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 71624359
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 5368263
2-(methoxymethoxy)-1-(2-nitroethenyl)-4-phenylmethoxybenzene
CID 72671041
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
2-bromo-4-methyl-3-phenylmethoxybenzaldehyde
CID 170399941
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
CID 67443454
2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene
CID 14164851
1-methoxy-2-(2-nitroethenyl)naphthalene
CID 171137628
5-(2-nitroethenyl)-2-phenylmethoxypyridine
CID 66707987

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene?
The IUPAC name of 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene (CID 158230678) is 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene?
The canonical SMILES for 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene is Cc1ccc(/C=C/[N+](=O)[O-])c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene?
The InChIKey is KMNRFDUTGLEHLT-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H21NO4/c1-18-12-13-21(14-15-24(25)26)23(28-17-20-10-6-3-7-11-20)22(18)27-16-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3/b15-14+.
What are the key properties of 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene?
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene has a molecular weight of 375.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene is sourced from PubChem (CID 158230678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).