[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate

C21H19ClN2O5 — CID 143523034

IUPAC[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cc2oc(=O)c(Cc3cccc(N)c3)c(CC(C)=O)c2cc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-11(25)6-14-15-9-17(22)19(29-21(27)24-2)10-18(15)28-20(26)16(14)8-12-4-3-5-13(23)7-12/h3-5,7,9-10H,6,8,23H2,1-2H3,(H,24,27)
InChIKeySMUKOYGFMGDPJD-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.47
Rot. Bonds5

About [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate

[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate (PubChem CID 143523034) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
PubChem CID143523034
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cc2oc(=O)c(Cc3cccc(N)c3)c(CC(C)=O)c2cc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-11(25)6-14-15-9-17(22)19(29-21(27)24-2)10-18(15)28-20(26)16(14)8-12-4-3-5-13(23)7-12/h3-5,7,9-10H,6,8,23H2,1-2H3,(H,24,27)
InChIKeySMUKOYGFMGDPJD-UHFFFAOYSA-N
XLogP3.47
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 123879794
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139338
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276
3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 59139423
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139504
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759
3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
CID 143523159
3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
CID 123738434
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013

Frequently Asked Questions

What is the IUPAC name of [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate?
The IUPAC name of [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate (CID 143523034) is [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate.
What is the SMILES notation for [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate?
The canonical SMILES for [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate is CNC(=O)Oc1cc2oc(=O)c(Cc3cccc(N)c3)c(CC(C)=O)c2cc1Cl.
What is the InChIKey of [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate?
The InChIKey is SMUKOYGFMGDPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-11(25)6-14-15-9-17(22)19(29-21(27)24-2)10-18(15)28-20(26)16(14)8-12-4-3-5-13(23)7-12/h3-5,7,9-10H,6,8,23H2,1-2H3,(H,24,27).
What are the key properties of [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate?
[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate has a molecular weight of 414.85 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate is sourced from PubChem (CID 143523034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).