ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate

C22H19NO4 — CID 162402868

IUPACethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(CC(=O)OCc2ccccc2)=Cc2ccccc21
InChIInChI=1S/C22H19NO4/c1-2-26-21(25)22(15-23)18(12-17-10-6-7-11-19(17)22)13-20(24)27-14-16-8-4-3-5-9-16/h3-12H,2,13-14H2,1H3
InChIKeyQYBYIAVPSOOTFK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.54
Rot. Bonds6

About ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate

ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate (PubChem CID 162402868) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate
PubChem CID162402868
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Nameethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(CC(=O)OCc2ccccc2)=Cc2ccccc21
InChIInChI=1S/C22H19NO4/c1-2-26-21(25)22(15-23)18(12-17-10-6-7-11-19(17)22)13-20(24)27-14-16-8-4-3-5-9-16/h3-12H,2,13-14H2,1H3
InChIKeyQYBYIAVPSOOTFK-UHFFFAOYSA-N
XLogP3.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(2-Methylphenyl)methyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-cyano-3,3-dimethyl-2-phenylcyclopropane-1-carboxylate
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Ethyl 2-[2-(4-cyanophenyl)propan-2-yl]-3-fluorobenzoate
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Diethyl 2-cyano-2-(3-fluorophenyl)pentanedioate
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5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate
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(1-Cyanocyclohexyl)acetic acid benzyl ester
CID 11065077

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate?
The IUPAC name of ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate (CID 162402868) is ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate.
What is the SMILES notation for ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate?
The canonical SMILES for ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate is CCOC(=O)C1(C#N)C(CC(=O)OCc2ccccc2)=Cc2ccccc21.
What is the InChIKey of ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate?
The InChIKey is QYBYIAVPSOOTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-2-26-21(25)22(15-23)18(12-17-10-6-7-11-19(17)22)13-20(24)27-14-16-8-4-3-5-9-16/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate?
ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-2-(2-oxo-2-phenylmethoxyethyl)indene-1-carboxylate is sourced from PubChem (CID 162402868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).