(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione

C27H21F2NO4 — CID 177421056

IUPAC(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C\c1ccccc1F)C(C(=O)/C=C/c1ccccc1F)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C27H21F2NO4/c28-23-12-6-4-10-20(23)14-16-25(31)27(22(18-30(33)34)19-8-2-1-3-9-19)26(32)17-15-21-11-5-7-13-24(21)29/h1-17,22,27H,18H2/b16-14-,17-15+/t22-,27?/m0/s1
InChIKeyIPGDGACDGAWHHU-BRRDSBBOSA-N
MW461.46 g/mol
LogP5.51
Rot. Bonds10

About (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione

(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione (PubChem CID 177421056) has the molecular formula C27H21F2NO4 and a molecular weight of 461.46 g/mol. Its IUPAC name is (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione
PubChem CID177421056
Molecular FormulaC27H21F2NO4
Molecular Weight461.46 g/mol
Exact Mass461.14
IUPAC Name(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C\c1ccccc1F)C(C(=O)/C=C/c1ccccc1F)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C27H21F2NO4/c28-23-12-6-4-10-20(23)14-16-25(31)27(22(18-30(33)34)19-8-2-1-3-9-19)26(32)17-15-21-11-5-7-13-24(21)29/h1-17,22,27H,18H2/b16-14-,17-15+/t22-,27?/m0/s1
InChIKeyIPGDGACDGAWHHU-BRRDSBBOSA-N
XLogP5.51
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.51
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-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione
CID 71861127
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117

Frequently Asked Questions

What is the IUPAC name of (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione (CID 177421056) is (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione is O=C(/C=C\c1ccccc1F)C(C(=O)/C=C/c1ccccc1F)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione?
The InChIKey is IPGDGACDGAWHHU-BRRDSBBOSA-N. The full InChI is InChI=1S/C27H21F2NO4/c28-23-12-6-4-10-20(23)14-16-25(31)27(22(18-30(33)34)19-8-2-1-3-9-19)26(32)17-15-21-11-5-7-13-24(21)29/h1-17,22,27H,18H2/b16-14-,17-15+/t22-,27?/m0/s1.
What are the key properties of (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione?
(1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione has a molecular weight of 461.46 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6E)-1,7-bis(2-fluorophenyl)-4-[(1R)-2-nitro-1-phenylethyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 177421056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).