[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C24H23NO4 — CID 8884722

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C24H23NO4/c1-3-28-22-11-7-17(8-12-22)13-21(15-25)24(27)29-16(2)23(26)20-10-9-18-5-4-6-19(18)14-20/h7-14,16H,3-6H2,1-2H3/b21-13+/t16-/m0/s1
InChIKeyDDLOOSSXJUZGEL-REIAIGDLSA-N
MW389.45 g/mol
LogP4.30
Rot. Bonds7

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884722) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884722
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C24H23NO4/c1-3-28-22-11-7-17(8-12-22)13-21(15-25)24(27)29-16(2)23(26)20-10-9-18-5-4-6-19(18)14-20/h7-14,16H,3-6H2,1-2H3/b21-13+/t16-/m0/s1
InChIKeyDDLOOSSXJUZGEL-REIAIGDLSA-N
XLogP4.30
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.30
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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Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537668
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486073
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740195
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537646
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554967
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884722) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is DDLOOSSXJUZGEL-REIAIGDLSA-N. The full InChI is InChI=1S/C24H23NO4/c1-3-28-22-11-7-17(8-12-22)13-21(15-25)24(27)29-16(2)23(26)20-10-9-18-5-4-6-19(18)14-20/h7-14,16H,3-6H2,1-2H3/b21-13+/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).