N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide

C21H21NO4 — CID 90498518

IUPACN-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide
SMILESCC(O)(CCc1ccccc1)CNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H21NO4/c1-21(25,12-11-15-7-3-2-4-8-15)14-22-19(23)17-13-16-9-5-6-10-18(16)26-20(17)24/h2-10,13,25H,11-12,14H2,1H3,(H,22,23)
InChIKeyYKOSSOOYGXGOHR-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.91
Rot. Bonds6

About N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide

N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide (PubChem CID 90498518) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide
PubChem CID90498518
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide
SMILESCC(O)(CCc1ccccc1)CNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H21NO4/c1-21(25,12-11-15-7-3-2-4-8-15)14-22-19(23)17-13-16-9-5-6-10-18(16)26-20(17)24/h2-10,13,25H,11-12,14H2,1H3,(H,22,23)
InChIKeyYKOSSOOYGXGOHR-UHFFFAOYSA-N
XLogP2.91
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide
CID 95984367
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
2,5-dichloro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzamide
CID 90498520
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-benzofuran-2-carboxamide
CID 71787283
N',N'-dibenzyl-2-oxochromene-3-carbohydrazide
CID 9293863
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
2-oxo-N-[(E)-4-phenylbut-3-enyl]chromene-3-carboxamide
CID 110667582
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004
N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110795663

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide (CID 90498518) is N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide is CC(O)(CCc1ccccc1)CNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide?
The InChIKey is YKOSSOOYGXGOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(25,12-11-15-7-3-2-4-8-15)14-22-19(23)17-13-16-9-5-6-10-18(16)26-20(17)24/h2-10,13,25H,11-12,14H2,1H3,(H,22,23).
What are the key properties of N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide?
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90498518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).