[4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C30H19F3N2O4 — CID 66913573

IUPAC[4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C30H19F3N2O4/c31-30(32,33)25-14-7-13-23-27(24(17-34-28(23)25)29(36)19-8-2-1-3-9-19)20-11-6-12-22(16-20)39-18-21-10-4-5-15-26(21)35(37)38/h1-17H,18H2
InChIKeyGRZRARZINKGYAP-UHFFFAOYSA-N
MW528.49 g/mol
LogP7.64
Rot. Bonds7

About [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 66913573) has the molecular formula C30H19F3N2O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID66913573
Molecular FormulaC30H19F3N2O4
Molecular Weight528.49 g/mol
Exact Mass528.13
IUPAC Name[4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C30H19F3N2O4/c31-30(32,33)25-14-7-13-23-27(24(17-34-28(23)25)29(36)19-8-2-1-3-9-19)20-11-6-12-22(16-20)39-18-21-10-4-5-15-26(21)35(37)38/h1-17H,18H2
InChIKeyGRZRARZINKGYAP-UHFFFAOYSA-N
XLogP7.64
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 57.64
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 66913573) is [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is GRZRARZINKGYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2O4/c31-30(32,33)25-14-7-13-23-27(24(17-34-28(23)25)29(36)19-8-2-1-3-9-19)20-11-6-12-22(16-20)39-18-21-10-4-5-15-26(21)35(37)38/h1-17H,18H2.
What are the key properties of [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 528.49 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 66913573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).