[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

C21H20ClNO4 — CID 47013906

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C21H20ClNO4/c1-14-3-5-15(6-4-14)11-23(2)20(24)13-27-21(25)17-9-16-10-18(22)7-8-19(16)26-12-17/h3-10H,11-13H2,1-2H3
InChIKeyRGYJQGAFFTYJMY-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.63
Rot. Bonds5

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 47013906) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID47013906
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C21H20ClNO4/c1-14-3-5-15(6-4-14)11-23(2)20(24)13-27-21(25)17-9-16-10-18(22)7-8-19(16)26-12-17/h3-10H,11-13H2,1-2H3
InChIKeyRGYJQGAFFTYJMY-UHFFFAOYSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46646712
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N-methyl-2H-chromene-3-carboxamide
CID 51257741
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 6-chloro-2H-chromene-3-carboxylate
CID 47020775
ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443931
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443748
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetate
CID 43408851
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
CID 18099486
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641315
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
6-chloro-N-methyl-N-(pyridin-3-ylmethyl)-2H-chromene-3-carboxamide
CID 86911414
6-chloro-N-ethoxy-2H-chromene-3-carboxamide
CID 60700765

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (CID 47013906) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is RGYJQGAFFTYJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-14-3-5-15(6-4-14)11-23(2)20(24)13-27-21(25)17-9-16-10-18(22)7-8-19(16)26-12-17/h3-10H,11-13H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 47013906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).