[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

C19H13ClN2O4 — CID 8744397

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2=Cc3ccccc3OC2)cc1Cl
InChIInChI=1S/C19H13ClN2O4/c20-16-8-15(6-5-13(16)9-21)22-18(23)11-26-19(24)14-7-12-3-1-2-4-17(12)25-10-14/h1-8H,10-11H2,(H,22,23)
InChIKeyBORNGIURJOFTRT-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.17
Rot. Bonds4

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8744397) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8744397
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2=Cc3ccccc3OC2)cc1Cl
InChIInChI=1S/C19H13ClN2O4/c20-16-8-15(6-5-13(16)9-21)22-18(23)11-26-19(24)14-7-12-3-1-2-4-17(12)25-10-14/h1-8H,10-11H2,(H,22,23)
InChIKeyBORNGIURJOFTRT-UHFFFAOYSA-N
XLogP3.17
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 35386075
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741788
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741795
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741829
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742242
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825548
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8744397) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is N#Cc1ccc(NC(=O)COC(=O)C2=Cc3ccccc3OC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is BORNGIURJOFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c20-16-8-15(6-5-13(16)9-21)22-18(23)11-26-19(24)14-7-12-3-1-2-4-17(12)25-10-14/h1-8H,10-11H2,(H,22,23).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 368.78 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8744397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).