N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide

C21H21NO4 — CID 42618009

IUPACN-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide
SMILESCC(C)CNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C21H21NO4/c1-14(2)12-22-20(23)18-10-16-8-9-17(11-19(16)26-21(18)24)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,22,23)
InChIKeyBHLPOOVJFYXSFF-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.76
Rot. Bonds6

About N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide

N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide (PubChem CID 42618009) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide
PubChem CID42618009
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide
SMILESCC(C)CNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C21H21NO4/c1-14(2)12-22-20(23)18-10-16-8-9-17(11-19(16)26-21(18)24)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,22,23)
InChIKeyBHLPOOVJFYXSFF-UHFFFAOYSA-N
XLogP3.76
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(2-phenylethyl)-2H-chromene-3-carboxamide
CID 728535
N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
CID 724217
2H-1-Benzopyran-3-carboxamide, N,N'-1,4-butanediylbis[2-oxo-
CID 3559465
N,N'-Ethylenebis(3-coumarincarboxamide)
CID 599283
3-{[methyl({3-[(2-oxo-2H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate hydrochloride
CID 10743162
3-{[methyl({3-[(2-oxo-2H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10836516
3-{[methyl({3-[(2-oxo-2H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 11800047
3-Carboxamido coumarin, 50
CID 42618016
N-isobutyl-2-oxo-2H-chromene-3-carboxamide
CID 823440
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 869121
N-cyclohexyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
CID 2090716
N-benzyl-7-methoxy-2-oxo-2H-chromene-3-carboxamide
CID 3164596

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide (CID 42618009) is N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide is CC(C)CNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O.
What is the InChIKey of N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide?
The InChIKey is BHLPOOVJFYXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14(2)12-22-20(23)18-10-16-8-9-17(11-19(16)26-21(18)24)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,22,23).
What are the key properties of N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide?
N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-oxo-7-phenylmethoxychromene-3-carboxamide is sourced from PubChem (CID 42618009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).