4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one

C29H17F3N4O2 — CID 137292258

IUPAC4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(O)cc2)nn1-c1nc2ncccc2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H17F3N4O2/c30-29(31,32)24-10-4-3-7-20(24)23-16-18-6-5-15-33-26(18)34-27(23)36-28(38)22-9-2-1-8-21(22)25(35-36)17-11-13-19(37)14-12-17/h1-16,37H
InChIKeySORGXEWFCRPXJB-UHFFFAOYSA-N
MW510.48 g/mol
LogP6.39
Rot. Bonds3

About 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one

4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one (PubChem CID 137292258) has the molecular formula C29H17F3N4O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one
PubChem CID137292258
Molecular FormulaC29H17F3N4O2
Molecular Weight510.48 g/mol
Exact Mass510.13
IUPAC Name4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(O)cc2)nn1-c1nc2ncccc2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H17F3N4O2/c30-29(31,32)24-10-4-3-7-20(24)23-16-18-6-5-15-33-26(18)34-27(23)36-28(38)22-9-2-1-8-21(22)25(35-36)17-11-13-19(37)14-12-17/h1-16,37H
InChIKeySORGXEWFCRPXJB-UHFFFAOYSA-N
XLogP6.39
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-[2-(trifluoromethyl)phenyl]quinolin-4-yl]phenol
CID 174480072
3-methyl-6-[2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 166273309
3-[2-(trifluoromethyl)phenyl]-2-[2-[2-[3-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]pyridine
CID 58947587
4-[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]phenol
CID 174467134
4-hydroxy-1-(2,2,2-trifluoroethyl)-3-[2-(trifluoromethyl)phenyl]-1,5-naphthyridin-2-one
CID 54740931
[2-fluoro-5-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 134628152
N-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxamide
CID 91238971
2-methyl-4-[2-(trifluoromethyl)phenyl]phenol
CID 53219065
4-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 53223943
3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 52983947
3-(2-phenyl-1,8-naphthyridin-3-yl)-[1,3,4]oxadiazino[6,5-b]indole
CID 10738230
2-(1H-benzimidazol-2-yl)-4-(4-fluorophenyl)phthalazin-1-one
CID 4526396

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
The IUPAC name of 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one (CID 137292258) is 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
The canonical SMILES for 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(O)cc2)nn1-c1nc2ncccc2cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
The InChIKey is SORGXEWFCRPXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F3N4O2/c30-29(31,32)24-10-4-3-7-20(24)23-16-18-6-5-15-33-26(18)34-27(23)36-28(38)22-9-2-1-8-21(22)25(35-36)17-11-13-19(37)14-12-17/h1-16,37H.
What are the key properties of 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one?
4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one has a molecular weight of 510.48 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one is sourced from PubChem (CID 137292258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).