1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene

C18H19NO2 — CID 59899422

IUPAC1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCCCCc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO2/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(14-12-17)19(20)21/h5-14H,2-4H2,1H3/b10-9-
InChIKeyPCPSYHGTSDNZRM-KTKRTIGZSA-N
MW281.36 g/mol
LogP5.11
Rot. Bonds6

About 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene

1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene (PubChem CID 59899422) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
PubChem CID59899422
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCCCCc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO2/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(14-12-17)19(20)21/h5-14H,2-4H2,1H3/b10-9-
InChIKeyPCPSYHGTSDNZRM-KTKRTIGZSA-N
XLogP5.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-(2-nitroethenyl)benzene
CID 66707720
ethane;1-nitro-4-propylbenzene
CID 123575523
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
3-(4-butylphenyl)prop-2-enal
CID 20981088
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543235

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
The IUPAC name of 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene (CID 59899422) is 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene.
What is the SMILES notation for 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
The canonical SMILES for 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene is CCCCc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
The InChIKey is PCPSYHGTSDNZRM-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(14-12-17)19(20)21/h5-14H,2-4H2,1H3/b10-9-.
What are the key properties of 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene has a molecular weight of 281.36 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 59899422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).