(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C22H17NO4 — CID 97315472

IUPAC(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc(O)cc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H17NO4/c24-18-9-7-17(8-10-18)23-21(25)15-6-11-19-16(12-15)13-20(27-22(19)26)14-4-2-1-3-5-14/h1-12,20,24H,13H2,(H,23,25)/t20-/m1/s1
InChIKeyVZVVCRVCXDYMSS-HXUWFJFHSA-N
MW359.38 g/mol
LogP4.10
Rot. Bonds3

About (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 97315472) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID97315472
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc(O)cc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H17NO4/c24-18-9-7-17(8-10-18)23-21(25)15-6-11-19-16(12-15)13-20(27-22(19)26)14-4-2-1-3-5-14/h1-12,20,24H,13H2,(H,23,25)/t20-/m1/s1
InChIKeyVZVVCRVCXDYMSS-HXUWFJFHSA-N
XLogP4.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 166187306
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
1-oxo-3-phenyl-N-(3-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 42920014
N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4906873
(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 25396823
N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 75440148

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 97315472) is (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O.
What is the InChIKey of (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is VZVVCRVCXDYMSS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17NO4/c24-18-9-7-17(8-10-18)23-21(25)15-6-11-19-16(12-15)13-20(27-22(19)26)14-4-2-1-3-5-14/h1-12,20,24H,13H2,(H,23,25)/t20-/m1/s1.
What are the key properties of (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 97315472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).