N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide

C24H13F6N3O4 — CID 53329941

IUPACN-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H13F6N3O4/c25-23(26,27)14-10-13(11-15(12-14)24(28,29)30)22(34)32-16-4-6-17(7-5-16)37-20-8-9-31-21-18(20)2-1-3-19(21)33(35)36/h1-12H,(H,32,34)
InChIKeyYXYRQHKVQULTCE-UHFFFAOYSA-N
MW521.37 g/mol
LogP7.23
Rot. Bonds5

About N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 53329941) has the molecular formula C24H13F6N3O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID53329941
Molecular FormulaC24H13F6N3O4
Molecular Weight521.37 g/mol
Exact Mass521.08
IUPAC NameN-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H13F6N3O4/c25-23(26,27)14-10-13(11-15(12-14)24(28,29)30)22(34)32-16-4-6-17(7-5-16)37-20-8-9-31-21-18(20)2-1-3-19(21)33(35)36/h1-12H,(H,32,34)
InChIKeyYXYRQHKVQULTCE-UHFFFAOYSA-N
XLogP7.23
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 57.23
H-Bond Donors ≤ 51
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 N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide (CID 53329941) is N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide is O=C(Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YXYRQHKVQULTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F6N3O4/c25-23(26,27)14-10-13(11-15(12-14)24(28,29)30)22(34)32-16-4-6-17(7-5-16)37-20-8-9-31-21-18(20)2-1-3-19(21)33(35)36/h1-12H,(H,32,34).
What are the key properties of N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 521.37 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 53329941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).