N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C24H21NO5 — CID 102557258

IUPACN-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(O)c(CNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)c1
InChIInChI=1S/C24H21NO5/c1-29-19-8-10-21(26)18(12-19)14-25-23(27)16-7-9-20-17(11-16)13-22(30-24(20)28)15-5-3-2-4-6-15/h2-12,22,26H,13-14H2,1H3,(H,25,27)
InChIKeyMDDSYYODOINMDV-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.79
Rot. Bonds5

About N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 102557258) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID102557258
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(O)c(CNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)c1
InChIInChI=1S/C24H21NO5/c1-29-19-8-10-21(26)18(12-19)14-25-23(27)16-7-9-20-17(11-16)13-22(30-24(20)28)15-5-3-2-4-6-15/h2-12,22,26H,13-14H2,1H3,(H,25,27)
InChIKeyMDDSYYODOINMDV-UHFFFAOYSA-N
XLogP3.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 166187776
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
(3R)-N-benzyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860442
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027166
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660653
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660641
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
CID 8012766

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 102557258) is N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is COc1ccc(O)c(CNC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)c1.
What is the InChIKey of N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is MDDSYYODOINMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-29-19-8-10-21(26)18(12-19)14-25-23(27)16-7-9-20-17(11-16)13-22(30-24(20)28)15-5-3-2-4-6-15/h2-12,22,26H,13-14H2,1H3,(H,25,27).
What are the key properties of N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 102557258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).