[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C24H21F2N3O5 — CID 35374931

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)ccc1OC(F)F
InChIInChI=1S/C24H21F2N3O5/c1-28-17-6-4-5-7-18(17)29(2)23(28)16(13-27)19(30)14-33-22(31)11-9-15-8-10-20(34-24(25)26)21(12-15)32-3/h4-12,24H,14H2,1-3H3/b11-9+
InChIKeyNGTBIJJTKFKVMX-PKNBQFBNSA-N
MW469.44 g/mol
LogP3.74
Rot. Bonds8

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 35374931) has the molecular formula C24H21F2N3O5 and a molecular weight of 469.44 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID35374931
Molecular FormulaC24H21F2N3O5
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)ccc1OC(F)F
InChIInChI=1S/C24H21F2N3O5/c1-28-17-6-4-5-7-18(17)29(2)23(28)16(13-27)19(30)14-33-22(31)11-9-15-8-10-20(34-24(25)26)21(12-15)32-3/h4-12,24H,14H2,1-3H3/b11-9+
InChIKeyNGTBIJJTKFKVMX-PKNBQFBNSA-N
XLogP3.74
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617034
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35528849
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 16617029
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3533442
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 18283537
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46425123
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 35374931) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)ccc1OC(F)F.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is NGTBIJJTKFKVMX-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H21F2N3O5/c1-28-17-6-4-5-7-18(17)29(2)23(28)16(13-27)19(30)14-33-22(31)11-9-15-8-10-20(34-24(25)26)21(12-15)32-3/h4-12,24H,14H2,1-3H3/b11-9+.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 469.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 35374931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).