1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene

C29H31NO2S — CID 144794941

IUPAC1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene
SMILESC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H31NO2S/c1-5-29(27-13-9-12-26(19-27)24-10-7-6-8-11-24)33-20-21(2)16-28-18-22(3)25(17-23(28)4)14-15-30(31)32/h5-13,17-20H,14-16H2,1-4H3/b21-20+,29-5-
InChIKeyBLLZDMNQUSTPPV-RGZUCTPUSA-N
MW457.64 g/mol
LogP8.03
Rot. Bonds9

About 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene

1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene (PubChem CID 144794941) has the molecular formula C29H31NO2S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene.

Molecular Properties

Compound Name1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene
PubChem CID144794941
Molecular FormulaC29H31NO2S
Molecular Weight457.64 g/mol
Exact Mass457.21
IUPAC Name1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene
SMILESC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H31NO2S/c1-5-29(27-13-9-12-26(19-27)24-10-7-6-8-11-24)33-20-21(2)16-28-18-22(3)25(17-23(28)4)14-15-30(31)32/h5-13,17-20H,14-16H2,1-4H3/b21-20+,29-5-
InChIKeyBLLZDMNQUSTPPV-RGZUCTPUSA-N
XLogP8.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene?
The IUPAC name of 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene (CID 144794941) is 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene.
What is the SMILES notation for 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene?
The canonical SMILES for 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene is C/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene?
The InChIKey is BLLZDMNQUSTPPV-RGZUCTPUSA-N. The full InChI is InChI=1S/C29H31NO2S/c1-5-29(27-13-9-12-26(19-27)24-10-7-6-8-11-24)33-20-21(2)16-28-18-22(3)25(17-23(28)4)14-15-30(31)32/h5-13,17-20H,14-16H2,1-4H3/b21-20+,29-5-.
What are the key properties of 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene?
1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene has a molecular weight of 457.64 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[(E)-2-methyl-3-[(Z)-1-(3-phenylphenyl)prop-1-enyl]sulfanylprop-2-enyl]-5-(2-nitroethyl)benzene is sourced from PubChem (CID 144794941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).