[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

C23H21ClN2O4 — CID 46646712

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C23H21ClN2O4/c1-15-8-16(2)10-20(9-15)26(7-3-6-25)22(27)14-30-23(28)18-11-17-12-19(24)4-5-21(17)29-13-18/h4-5,8-12H,3,7,13-14H2,1-2H3
InChIKeyUJUFFHAZMHDNEW-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.22
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 46646712) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID46646712
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C23H21ClN2O4/c1-15-8-16(2)10-20(9-15)26(7-3-6-25)22(27)14-30-23(28)18-11-17-12-19(24)4-5-21(17)29-13-18/h4-5,8-12H,3,7,13-14H2,1-2H3
InChIKeyUJUFFHAZMHDNEW-UHFFFAOYSA-N
XLogP4.22
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 47013906
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644092
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619804
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926994
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (CID 46646712) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is UJUFFHAZMHDNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-15-8-16(2)10-20(9-15)26(7-3-6-25)22(27)14-30-23(28)18-11-17-12-19(24)4-5-21(17)29-13-18/h4-5,8-12H,3,7,13-14H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 424.88 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46646712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).