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

C28H25NO5 — CID 53348923

IUPAC(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])C(C(=O)/C=C/c2ccccc2)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H25NO5/c1-34-24-16-14-23(15-17-24)25(20-29(32)33)28(26(30)18-12-21-8-4-2-5-9-21)27(31)19-13-22-10-6-3-7-11-22/h2-19,25,28H,20H2,1H3/b18-12+,19-13+/t25-/m1/s1
InChIKeyNFUXKAXBAMQANG-SMZNEUEPSA-N
MW455.51 g/mol
LogP5.24
Rot. Bonds11

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

(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione (PubChem CID 53348923) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
PubChem CID53348923
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])C(C(=O)/C=C/c2ccccc2)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H25NO5/c1-34-24-16-14-23(15-17-24)25(20-29(32)33)28(26(30)18-12-21-8-4-2-5-9-21)27(31)19-13-22-10-6-3-7-11-22/h2-19,25,28H,20H2,1H3/b18-12+,19-13+/t25-/m1/s1
InChIKeyNFUXKAXBAMQANG-SMZNEUEPSA-N
XLogP5.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione
CID 177421056
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
(E)-1-(4-methoxyphenyl)-N-methyl-3-phenylprop-2-en-1-imine oxide
CID 13351421

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione (CID 53348923) is (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione is COc1ccc([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-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
The InChIKey is NFUXKAXBAMQANG-SMZNEUEPSA-N. The full InChI is InChI=1S/C28H25NO5/c1-34-24-16-14-23(15-17-24)25(20-29(32)33)28(26(30)18-12-21-8-4-2-5-9-21)27(31)19-13-22-10-6-3-7-11-22/h2-19,25,28H,20H2,1H3/b18-12+,19-13+/t25-/m1/s1.
What are the key properties of (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione?
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione has a molecular weight of 455.51 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 53348923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).