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

C27H29N3O5 — CID 35528849

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1OCC
InChIInChI=1S/C27H29N3O5/c1-5-15-34-24-13-11-19(16-25(24)33-6-2)12-14-26(32)35-18-23(31)20(17-28)27-29(3)21-9-7-8-10-22(21)30(27)4/h7-14,16H,5-6,15,18H2,1-4H3/b14-12+
InChIKeyRXLAXELWXAQBCB-WYMLVPIESA-N
MW475.55 g/mol
LogP4.32
Rot. Bonds10

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

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 35528849) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID35528849
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1OCC
InChIInChI=1S/C27H29N3O5/c1-5-15-34-24-13-11-19(16-25(24)33-6-2)12-14-26(32)35-18-23(31)20(17-28)27-29(3)21-9-7-8-10-22(21)30(27)4/h7-14,16H,5-6,15,18H2,1-4H3/b14-12+
InChIKeyRXLAXELWXAQBCB-WYMLVPIESA-N
XLogP4.32
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.32
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-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 16617029
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 30782197
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35963987
(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 82161335
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904349

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 35528849) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1OCC.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is RXLAXELWXAQBCB-WYMLVPIESA-N. The full InChI is InChI=1S/C27H29N3O5/c1-5-15-34-24-13-11-19(16-25(24)33-6-2)12-14-26(32)35-18-23(31)20(17-28)27-29(3)21-9-7-8-10-22(21)30(27)4/h7-14,16H,5-6,15,18H2,1-4H3/b14-12+.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 475.55 g/mol, XLogP of 4.32, 10 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-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 35528849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).