(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate

C20H18ClNO4 — CID 21024393

IUPAC(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H18ClNO4/c1-12-14-10-16(21)18(26-20(24)22(2)3)11-17(14)25-19(23)15(12)9-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyOTOORPZUALMLMT-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.41
Rot. Bonds3

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

(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate (PubChem CID 21024393) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
PubChem CID21024393
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H18ClNO4/c1-12-14-10-16(21)18(26-20(24)22(2)3)11-17(14)25-19(23)15(12)9-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyOTOORPZUALMLMT-UHFFFAOYSA-N
XLogP4.41
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
[6-chloro-3-[[3-[1-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288034
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288093
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491428
[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491899
[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491486
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89287969

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate?
The IUPAC name of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate (CID 21024393) is (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate?
The canonical SMILES for (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate is Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate?
The InChIKey is OTOORPZUALMLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12-14-10-16(21)18(26-20(24)22(2)3)11-17(14)25-19(23)15(12)9-13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3.
What are the key properties of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate?
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate has a molecular weight of 371.82 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 21024393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).