(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate

C24H17Cl2NO4 — CID 151686530

IUPAC(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
SMILESO=C(C/C=C/C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17Cl2NO4/c25-19-9-5-17(6-10-19)23(18-7-11-20(26)12-8-18)3-1-2-4-24(28)31-22-15-13-21(14-16-22)27(29)30/h1-3,5-16H,4H2/b2-1+
InChIKeyRBQUVXFWAWRMBV-OWOJBTEDSA-N
MW454.31 g/mol
LogP6.89
Rot. Bonds7

About (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate

(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate (PubChem CID 151686530) has the molecular formula C24H17Cl2NO4 and a molecular weight of 454.31 g/mol. Its IUPAC name is (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
PubChem CID151686530
Molecular FormulaC24H17Cl2NO4
Molecular Weight454.31 g/mol
Exact Mass453.05
IUPAC Name(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
SMILESO=C(C/C=C/C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17Cl2NO4/c25-19-9-5-17(6-10-19)23(18-7-11-20(26)12-8-18)3-1-2-4-24(28)31-22-15-13-21(14-16-22)27(29)30/h1-3,5-16H,4H2/b2-1+
InChIKeyRBQUVXFWAWRMBV-OWOJBTEDSA-N
XLogP6.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 56.89
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate
CID 150333476
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
(4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate
CID 152664873
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
CID 10717249
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
CID 174317395
CID 174317395
3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 67709199
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
N-bis(4-chlorophenoxy)phosphoryl-4-nitrobenzamide
CID 2303956
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate?
The IUPAC name of (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate (CID 151686530) is (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate.
What is the SMILES notation for (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate?
The canonical SMILES for (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate is O=C(C/C=C/C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate?
The InChIKey is RBQUVXFWAWRMBV-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H17Cl2NO4/c25-19-9-5-17(6-10-19)23(18-7-11-20(26)12-8-18)3-1-2-4-24(28)31-22-15-13-21(14-16-22)27(29)30/h1-3,5-16H,4H2/b2-1+.
What are the key properties of (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate?
(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate has a molecular weight of 454.31 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate is sourced from PubChem (CID 151686530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).