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

C20H15N2O2- — CID 2106679

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)[O-])c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C20H16N2O2/c1-13-10-16(11-17(12-21)20(23)24)14(2)22(13)19-9-5-7-15-6-3-4-8-18(15)19/h3-11H,1-2H3,(H,23,24)/p-1/b17-11+
InChIKeyWOQDKUQIEVTMTC-GZTJUZNOSA-M
MW315.35 g/mol
LogP2.90
Rot. Bonds3

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

(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate (PubChem CID 2106679) has the molecular formula C20H15N2O2- and a molecular weight of 315.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
PubChem CID2106679
Molecular FormulaC20H15N2O2-
Molecular Weight315.35 g/mol
Exact Mass315.11
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)[O-])c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C20H16N2O2/c1-13-10-16(11-17(12-21)20(23)24)14(2)22(13)19-9-5-7-15-6-3-4-8-18(15)19/h3-11H,1-2H3,(H,23,24)/p-1/b17-11+
InChIKeyWOQDKUQIEVTMTC-GZTJUZNOSA-M
XLogP2.90
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.90
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
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
(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
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 7063212
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 3708250
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate (CID 2106679) is (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)[O-])c(C)n1-c1cccc2ccccc12.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
The InChIKey is WOQDKUQIEVTMTC-GZTJUZNOSA-M. The full InChI is InChI=1S/C20H16N2O2/c1-13-10-16(11-17(12-21)20(23)24)14(2)22(13)19-9-5-7-15-6-3-4-8-18(15)19/h3-11H,1-2H3,(H,23,24)/p-1/b17-11+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate?
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate has a molecular weight of 315.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 2106679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).