[3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C22H21ClN2O5 — CID 21024387

IUPAC[3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCC(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C22H21ClN2O5/c1-12-16-10-18(23)20(30-22(28)25(3)4)11-19(16)29-21(27)17(12)9-14-6-5-7-15(8-14)24-13(2)26/h5-8,10-11H,9H2,1-4H3,(H,24,26)
InChIKeyGJCOFIVXYUMIQK-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.36
Rot. Bonds4

About [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 21024387) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID21024387
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name[3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCC(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C22H21ClN2O5/c1-12-16-10-18(23)20(30-22(28)25(3)4)11-19(16)29-21(27)17(12)9-14-6-5-7-15(8-14)24-13(2)26/h5-8,10-11H,9H2,1-4H3,(H,24,26)
InChIKeyGJCOFIVXYUMIQK-UHFFFAOYSA-N
XLogP4.36
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753787
[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753323
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754054
[6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754132
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24754133
[6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754134
[3-[(2-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 58102286
[3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139113
[6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139161
[6-chloro-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139262
[3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 72546491

Frequently Asked Questions

What is the IUPAC name of [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 21024387) is [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is CC(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is GJCOFIVXYUMIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-12-16-10-18(23)20(30-22(28)25(3)4)11-19(16)29-21(27)17(12)9-14-6-5-7-15(8-14)24-13(2)26/h5-8,10-11H,9H2,1-4H3,(H,24,26).
What are the key properties of [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 428.87 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 21024387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).