N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide

C18H19NO4 — CID 138026649

IUPACN-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide
SMILESCOc1ccc(O)c(CNC(=O)c2cccc3c2CCOC3)c1
InChIInChI=1S/C18H19NO4/c1-22-14-5-6-17(20)13(9-14)10-19-18(21)16-4-2-3-12-11-23-8-7-15(12)16/h2-6,9,20H,7-8,10-11H2,1H3,(H,19,21)
InChIKeyKCFPVIAQIWGOFS-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.40
Rot. Bonds4

About N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide

N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide (PubChem CID 138026649) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide
PubChem CID138026649
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC NameN-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide
SMILESCOc1ccc(O)c(CNC(=O)c2cccc3c2CCOC3)c1
InChIInChI=1S/C18H19NO4/c1-22-14-5-6-17(20)13(9-14)10-19-18(21)16-4-2-3-12-11-23-8-7-15(12)16/h2-6,9,20H,7-8,10-11H2,1H3,(H,19,21)
InChIKeyKCFPVIAQIWGOFS-UHFFFAOYSA-N
XLogP2.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 56805762
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CID 60630315
N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 102557258
N-[(2,5-dimethoxyphenyl)methyl]-1-propanoyl-2,3-dihydroindole-4-carboxamide
CID 53159946
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CID 60728918
N-[(2-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 115598846
2-hydroxy-N-[(3-hydroxyphenyl)methyl]-4-methoxybenzamide
CID 47292166
N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide
CID 44621400
3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654881
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111793140
2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol
CID 89225397

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide (CID 138026649) is N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide is COc1ccc(O)c(CNC(=O)c2cccc3c2CCOC3)c1.
What is the InChIKey of N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
The InChIKey is KCFPVIAQIWGOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-14-5-6-17(20)13(9-14)10-19-18(21)16-4-2-3-12-11-23-8-7-15(12)16/h2-6,9,20H,7-8,10-11H2,1H3,(H,19,21).
What are the key properties of N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide?
N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isochromene-5-carboxamide is sourced from PubChem (CID 138026649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).