benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H22F3NO4 — CID 154697570

IUPACbenzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C1c2ccccc2C(O)(C(F)(F)F)c2cccc(C3=CCN(C(=O)OCc4ccccc4)CC3)c21
InChIInChI=1S/C28H22F3NO4/c29-28(30,31)27(35)22-11-5-4-9-21(22)25(33)24-20(10-6-12-23(24)27)19-13-15-32(16-14-19)26(34)36-17-18-7-2-1-3-8-18/h1-13,35H,14-17H2
InChIKeyPQUOLAZBDDYPEB-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.46
Rot. Bonds3

About benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154697570) has the molecular formula C28H22F3NO4 and a molecular weight of 493.48 g/mol. Its IUPAC name is benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154697570
Molecular FormulaC28H22F3NO4
Molecular Weight493.48 g/mol
Exact Mass493.15
IUPAC Namebenzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C1c2ccccc2C(O)(C(F)(F)F)c2cccc(C3=CCN(C(=O)OCc4ccccc4)CC3)c21
InChIInChI=1S/C28H22F3NO4/c29-28(30,31)27(35)22-11-5-4-9-21(22)25(33)24-20(10-6-12-23(24)27)19-13-15-32(16-14-19)26(34)36-17-18-7-2-1-3-8-18/h1-13,35H,14-17H2
InChIKeyPQUOLAZBDDYPEB-UHFFFAOYSA-N
XLogP5.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

4-[4-(1-Formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585473
4-(4-(1-(Tert-butoxycarbonyl)piperidin-4-YL)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 59590494
tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154697561
benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154697566
2-Methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 10387451
2-methyl-5-[(3S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 10432309
(R)-3-(3-carboxy-4-methyl-phenyl)-piperidine-1-carboxylic acid 4-trifluoromethyl-benzyl ester
CID 10454852
4-(4-Carboxy-2-trifluoromethyl-phenyl)-piperidine-1-carboxylic acid benzyl ester
CID 66560323
4-[[(2-Methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]naphthalene-1-carboxylic acid
CID 67186943
Tert-butyl 4-(4-{3-(ethoxycarbonyl)-6-[4-(trifluoromethyl)phenyl]-1-naphthyl}phenyl)piperidine-1-carboxylate
CID 68447311
4-[4-[3-Ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylic acid
CID 68772645
2-Methyl-4-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 68884147

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 154697570) is benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C1c2ccccc2C(O)(C(F)(F)F)c2cccc(C3=CCN(C(=O)OCc4ccccc4)CC3)c21.
What is the InChIKey of benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PQUOLAZBDDYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO4/c29-28(30,31)27(35)22-11-5-4-9-21(22)25(33)24-20(10-6-12-23(24)27)19-13-15-32(16-14-19)26(34)36-17-18-7-2-1-3-8-18/h1-13,35H,14-17H2.
What are the key properties of benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 493.48 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154697570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).