[6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate

C19H17ClN2O4 — CID 21024397

IUPAC[6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccncc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C19H17ClN2O4/c1-11-13-9-15(20)17(26-19(24)22(2)3)10-16(13)25-18(23)14(11)8-12-4-6-21-7-5-12/h4-7,9-10H,8H2,1-3H3
InChIKeyKNBZLOHMXRSGRT-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.80
Rot. Bonds3

About [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate

[6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 21024397) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
PubChem CID21024397
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name[6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccncc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C19H17ClN2O4/c1-11-13-9-15(20)17(26-19(24)22(2)3)10-16(13)25-18(23)14(11)8-12-4-6-21-7-5-12/h4-7,9-10H,8H2,1-3H3
InChIKeyKNBZLOHMXRSGRT-UHFFFAOYSA-N
XLogP3.80
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate (CID 21024397) is [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2ccncc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is KNBZLOHMXRSGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11-13-9-15(20)17(26-19(24)22(2)3)10-16(13)25-18(23)14(11)8-12-4-6-21-7-5-12/h4-7,9-10H,8H2,1-3H3.
What are the key properties of [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 372.81 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 21024397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).