[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate

C23H18ClN3O4 — CID 18226656

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCN1C(=C(C#N)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)N(C)c2ccccc21
InChIInChI=1S/C23H18ClN3O4/c1-26-18-5-3-4-6-19(18)27(2)22(26)17(11-25)20(28)13-31-23(29)15-9-14-10-16(24)7-8-21(14)30-12-15/h3-10H,12-13H2,1-2H3
InChIKeyNOBDYOXWPPLVAI-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.55
Rot. Bonds4

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 18226656) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID18226656
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCN1C(=C(C#N)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)N(C)c2ccccc21
InChIInChI=1S/C23H18ClN3O4/c1-26-18-5-3-4-6-19(18)27(2)22(26)17(11-25)20(28)13-31-23(29)15-9-14-10-16(24)7-8-21(14)30-12-15/h3-10H,12-13H2,1-2H3
InChIKeyNOBDYOXWPPLVAI-UHFFFAOYSA-N
XLogP3.55
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
CID 30627947
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
CID 18099486
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46646712
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443748
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 47013906
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641376
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 24530456
4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641315
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
6-chloro-N-ethoxy-2H-chromene-3-carboxamide
CID 60700765
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641415

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate (CID 18226656) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate is CN1C(=C(C#N)C(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is NOBDYOXWPPLVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-26-18-5-3-4-6-19(18)27(2)22(26)17(11-25)20(28)13-31-23(29)15-9-14-10-16(24)7-8-21(14)30-12-15/h3-10H,12-13H2,1-2H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 435.87 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 18226656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).