8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C39H31F3N4O6 — CID 44533758

IUPAC8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H30N4O4.C2HF3O2/c1-45-30-19-13-24(14-20-30)22-39-37(44)32-23-38-35-31(11-6-12-33(35)42)34(32)40-28-9-5-10-29(21-28)41-36(43)27-17-15-26(16-18-27)25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-21,23,42H,22H2,1H3,(H,38,40)(H,39,44)(H,41,43);(H,6,7)
InChIKeySRTUMRSDCQQNTO-UHFFFAOYSA-N
MW708.69 g/mol
LogP8.18
Rot. Bonds9

About 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44533758) has the molecular formula C39H31F3N4O6 and a molecular weight of 708.69 g/mol. Its IUPAC name is 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44533758
Molecular FormulaC39H31F3N4O6
Molecular Weight708.69 g/mol
Exact Mass708.22
IUPAC Name8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H30N4O4.C2HF3O2/c1-45-30-19-13-24(14-20-30)22-39-37(44)32-23-38-35-31(11-6-12-33(35)42)34(32)40-28-9-5-10-29(21-28)41-36(43)27-17-15-26(16-18-27)25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-21,23,42H,22H2,1H3,(H,38,40)(H,39,44)(H,41,43);(H,6,7)
InChIKeySRTUMRSDCQQNTO-UHFFFAOYSA-N
XLogP8.18
TPSA149.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 58.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44533758) is 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SRTUMRSDCQQNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O4.C2HF3O2/c1-45-30-19-13-24(14-20-30)22-39-37(44)32-23-38-35-31(11-6-12-33(35)42)34(32)40-28-9-5-10-29(21-28)41-36(43)27-17-15-26(16-18-27)25-7-3-2-4-8-25;3-2(4,5)1(6)7/h2-21,23,42H,22H2,1H3,(H,38,40)(H,39,44)(H,41,43);(H,6,7).
What are the key properties of 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 708.69 g/mol, XLogP of 8.18, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-N-[(4-methoxyphenyl)methyl]-4-[3-[(4-phenylbenzoyl)amino]anilino]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).