2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline

C19H12F4N2O4 — CID 7972380

IUPAC2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline
SMILESO=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(OC(F)F)cc3OC(F)F)nc12
InChIInChI=1S/C19H12F4N2O4/c20-18(21)28-14-9-6-11(16(10-14)29-19(22)23)4-7-13-8-5-12-2-1-3-15(25(26)27)17(12)24-13/h1-10,18-19H/b7-4+
InChIKeyMQDTWOHSYSDNSA-QPJJXVBHSA-N
MW408.31 g/mol
LogP5.52
Rot. Bonds7

About 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline

2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline (PubChem CID 7972380) has the molecular formula C19H12F4N2O4 and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline.

Molecular Properties

Compound Name2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline
PubChem CID7972380
Molecular FormulaC19H12F4N2O4
Molecular Weight408.31 g/mol
Exact Mass408.07
IUPAC Name2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline
SMILESO=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(OC(F)F)cc3OC(F)F)nc12
InChIInChI=1S/C19H12F4N2O4/c20-18(21)28-14-9-6-11(16(10-14)29-19(22)23)4-7-13-8-5-12-2-1-3-15(25(26)27)17(12)24-13/h1-10,18-19H/b7-4+
InChIKeyMQDTWOHSYSDNSA-QPJJXVBHSA-N
XLogP5.52
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-8-nitroquinoline
CID 7972371
2-[(E)-2-(2-ethoxyphenyl)ethenyl]-8-nitroquinoline
CID 6214122
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 4815960
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 7528482
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
2-[2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 4820170
8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
CID 16797010
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 55876329
2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
CID 17139302
4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8862424
(E)-1-(1-benzofuran-2-yl)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-en-1-one
CID 7947943

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline?
The IUPAC name of 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline (CID 7972380) is 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline.
What is the SMILES notation for 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline?
The canonical SMILES for 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline is O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(OC(F)F)cc3OC(F)F)nc12.
What is the InChIKey of 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline?
The InChIKey is MQDTWOHSYSDNSA-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H12F4N2O4/c20-18(21)28-14-9-6-11(16(10-14)29-19(22)23)4-7-13-8-5-12-2-1-3-15(25(26)27)17(12)24-13/h1-10,18-19H/b7-4+.
What are the key properties of 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline?
2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline has a molecular weight of 408.31 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-8-nitroquinoline is sourced from PubChem (CID 7972380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).