1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene

C42H42N2O6 — CID 139039273

IUPAC1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
SMILESCCCOc1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1.CCCOc1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/2C21H21NO3/c2*1-2-17-25-21-15-11-19(12-16-21)8-6-4-3-5-7-18-9-13-20(14-10-18)22(23)24/h2*3-16H,2,17H2,1H3/b2*4-3+,7-5+,8-6+
InChIKeyWZXYVTGVOXYWLL-LLFMRZDUSA-N
MW670.81 g/mol
LogP11.33
Rot. Bonds16

About 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene

1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene (PubChem CID 139039273) has the molecular formula C42H42N2O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
PubChem CID139039273
Molecular FormulaC42H42N2O6
Molecular Weight670.81 g/mol
Exact Mass670.30
IUPAC Name1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
SMILESCCCOc1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1.CCCOc1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/2C21H21NO3/c2*1-2-17-25-21-15-11-19(12-16-21)8-6-4-3-5-7-18-9-13-20(14-10-18)22(23)24/h2*3-16H,2,17H2,1H3/b2*4-3+,7-5+,8-6+
InChIKeyWZXYVTGVOXYWLL-LLFMRZDUSA-N
XLogP11.33
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
3-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]propyl-dipropoxysilane
CID 173344914
1-nitro-4-octadecoxybenzene
CID 4258205
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
CID 4650397
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene?
The IUPAC name of 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene (CID 139039273) is 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene.
What is the SMILES notation for 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene?
The canonical SMILES for 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene is CCCOc1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1.CCCOc1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene?
The InChIKey is WZXYVTGVOXYWLL-LLFMRZDUSA-N. The full InChI is InChI=1S/2C21H21NO3/c2*1-2-17-25-21-15-11-19(12-16-21)8-6-4-3-5-7-18-9-13-20(14-10-18)22(23)24/h2*3-16H,2,17H2,1H3/b2*4-3+,7-5+,8-6+.
What are the key properties of 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene?
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene has a molecular weight of 670.81 g/mol, XLogP of 11.33, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene is sourced from PubChem (CID 139039273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).