methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate

C19H16N2O5 — CID 47058004

IUPACmethyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-25-19(24)21-14-8-6-12(7-9-14)11-20-17(22)15-10-13-4-2-3-5-16(13)26-18(15)23/h2-10H,11H2,1H3,(H,20,22)(H,21,24)
InChIKeyXPRUMOOYBIVUSY-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.90
Rot. Bonds4

About methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 47058004) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID47058004
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H16N2O5/c1-25-19(24)21-14-8-6-12(7-9-14)11-20-17(22)15-10-13-4-2-3-5-16(13)26-18(15)23/h2-10H,11H2,1H3,(H,20,22)(H,21,24)
InChIKeyXPRUMOOYBIVUSY-UHFFFAOYSA-N
XLogP2.90
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 1253528
2-oxo-N-[(4-propoxyphenyl)methyl]chromene-3-carboxamide
CID 110793766
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-[[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-oxochromene-3-carboxamide
CID 51121667
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-3-carboxamide
CID 17354240
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate (CID 47058004) is methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is XPRUMOOYBIVUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-25-19(24)21-14-8-6-12(7-9-14)11-20-17(22)15-10-13-4-2-3-5-16(13)26-18(15)23/h2-10H,11H2,1H3,(H,20,22)(H,21,24).
What are the key properties of methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 352.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 47058004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).