propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate

C23H22N2O2 — CID 2439637

IUPACpropan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(/C#N)C(=O)OC(C)C)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C23H22N2O2/c1-15(2)27-23(26)20(14-24)13-19-12-16(3)25(17(19)4)22-11-7-9-18-8-5-6-10-21(18)22/h5-13,15H,1-4H3/b20-13-
InChIKeyQJFUFEOZWTZUPK-MOSHPQCFSA-N
MW358.44 g/mol
LogP5.11
Rot. Bonds4

About propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate

propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate (PubChem CID 2439637) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
PubChem CID2439637
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Namepropan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(/C#N)C(=O)OC(C)C)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C23H22N2O2/c1-15(2)27-23(26)20(14-24)13-19-12-16(3)25(17(19)4)22-11-7-9-18-8-5-6-10-21(18)22/h5-13,15H,1-4H3/b20-13-
InChIKeyQJFUFEOZWTZUPK-MOSHPQCFSA-N
XLogP5.11
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoic acid
CID 3587586
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2106679
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351804
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3954868
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225168
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225165
propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 9032932
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate (CID 2439637) is propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(/C#N)C(=O)OC(C)C)c(C)n1-c1cccc2ccccc12.
What is the InChIKey of propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
The InChIKey is QJFUFEOZWTZUPK-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-15(2)27-23(26)20(14-24)13-19-12-16(3)25(17(19)4)22-11-7-9-18-8-5-6-10-21(18)22/h5-13,15H,1-4H3/b20-13-.
What are the key properties of propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate has a molecular weight of 358.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 2439637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).