(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C29H23NO4 — CID 41093830

IUPAC(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2ccccc2C(O)(c2ccccc2)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C29H23NO4/c31-27(26-19-20-11-7-8-16-23(20)28(32)34-26)30-25-18-10-9-17-24(25)29(33,21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-18,26,33H,19H2,(H,30,31)/t26-/m1/s1
InChIKeyYRYVJBDWLYVRBM-AREMUKBSSA-N
MW449.51 g/mol
LogP4.69
Rot. Bonds5

About (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 41093830) has the molecular formula C29H23NO4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID41093830
Molecular FormulaC29H23NO4
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@@H](C(=O)Nc2ccccc2C(O)(c2ccccc2)c2ccccc2)Cc2ccccc21
InChIInChI=1S/C29H23NO4/c31-27(26-19-20-11-7-8-16-23(20)28(32)34-26)30-25-18-10-9-17-24(25)29(33,21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-18,26,33H,19H2,(H,30,31)/t26-/m1/s1
InChIKeyYRYVJBDWLYVRBM-AREMUKBSSA-N
XLogP4.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024704
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
(3R)-N-(1H-indol-4-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94797600
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 39167010

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 41093830) is (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@@H](C(=O)Nc2ccccc2C(O)(c2ccccc2)c2ccccc2)Cc2ccccc21.
What is the InChIKey of (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is YRYVJBDWLYVRBM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H23NO4/c31-27(26-19-20-11-7-8-16-23(20)28(32)34-26)30-25-18-10-9-17-24(25)29(33,21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-18,26,33H,19H2,(H,30,31)/t26-/m1/s1.
What are the key properties of (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 41093830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).