(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione

C28H25NO4 — CID 53349025

IUPAC(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESCc1ccc([C@@H](C[N+](=O)[O-])C(C(=O)/C=C/c2ccccc2)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H25NO4/c1-21-12-16-24(17-13-21)25(20-29(32)33)28(26(30)18-14-22-8-4-2-5-9-22)27(31)19-15-23-10-6-3-7-11-23/h2-19,25,28H,20H2,1H3/b18-14+,19-15+/t25-/m1/s1
InChIKeyLAPNYYOLBRXRRY-NWMCAAAASA-N
MW439.51 g/mol
LogP5.54
Rot. Bonds10

About (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione

(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione (PubChem CID 53349025) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
PubChem CID53349025
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESCc1ccc([C@@H](C[N+](=O)[O-])C(C(=O)/C=C/c2ccccc2)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H25NO4/c1-21-12-16-24(17-13-21)25(20-29(32)33)28(26(30)18-14-22-8-4-2-5-9-22)27(31)19-15-23-10-6-3-7-11-23/h2-19,25,28H,20H2,1H3/b18-14+,19-15+/t25-/m1/s1
InChIKeyLAPNYYOLBRXRRY-NWMCAAAASA-N
XLogP5.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
CID 4661079
(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione
CID 177421056
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
(E)-2-nitro-3-oxo-5-phenylpent-4-enoic acid
CID 88621285
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 102511754
(E)-5-(4-methylphenyl)-1-phenylhex-1-en-3-one
CID 6073038
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione (CID 53349025) is (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione is Cc1ccc([C@@H](C[N+](=O)[O-])C(C(=O)/C=C/c2ccccc2)C(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
The InChIKey is LAPNYYOLBRXRRY-NWMCAAAASA-N. The full InChI is InChI=1S/C28H25NO4/c1-21-12-16-24(17-13-21)25(20-29(32)33)28(26(30)18-14-22-8-4-2-5-9-22)27(31)19-15-23-10-6-3-7-11-23/h2-19,25,28H,20H2,1H3/b18-14+,19-15+/t25-/m1/s1.
What are the key properties of (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione has a molecular weight of 439.51 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 53349025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).