ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate

C16H17NO4 — CID 5354444

IUPACethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/CCc2c1ccc(OC)c2OC
InChIInChI=1S/C16H17NO4/c1-4-21-16(18)13(9-17)11-5-6-12-10(11)7-8-14(19-2)15(12)20-3/h7-8H,4-6H2,1-3H3/b13-11-
InChIKeyCRQCHKYIWDMUDH-QBFSEMIESA-N
MW287.32 g/mol
LogP2.49
Rot. Bonds4

About ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate

ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate (PubChem CID 5354444) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate
PubChem CID5354444
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/CCc2c1ccc(OC)c2OC
InChIInChI=1S/C16H17NO4/c1-4-21-16(18)13(9-17)11-5-6-12-10(11)7-8-14(19-2)15(12)20-3/h7-8H,4-6H2,1-3H3/b13-11-
InChIKeyCRQCHKYIWDMUDH-QBFSEMIESA-N
XLogP2.49
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 142139780
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
CID 54486361
ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate
CID 70419314
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
ethyl 4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-7,8-dimethoxynaphthalene-2-carboxylate
CID 6510966
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
methyl 4-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
CID 4088490
methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
CID 84583189
ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
methyl N-(5,6-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)carbamate
CID 19352269
methyl 2,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 13031019

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate (CID 5354444) is ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate is CCOC(=O)/C(C#N)=C1/CCc2c1ccc(OC)c2OC.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate?
The InChIKey is CRQCHKYIWDMUDH-QBFSEMIESA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-21-16(18)13(9-17)11-5-6-12-10(11)7-8-14(19-2)15(12)20-3/h7-8H,4-6H2,1-3H3/b13-11-.
What are the key properties of ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate has a molecular weight of 287.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(4,5-dimethoxy-2,3-dihydroinden-1-ylidene)acetate is sourced from PubChem (CID 5354444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).