(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C21H20Cl2N2O3 — CID 16556370

IUPAC(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCC3CC3(Cl)Cl)c2C)cc1
InChIInChI=1S/C21H20Cl2N2O3/c1-13-8-15(14(2)25(13)18-4-6-19(27-3)7-5-18)9-16(11-24)20(26)28-12-17-10-21(17,22)23/h4-9,17H,10,12H2,1-3H3/b16-9+
InChIKeyQXXGDAVKZHPFBX-CXUHLZMHSA-N
MW419.31 g/mol
LogP4.75
Rot. Bonds6

About (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 16556370) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID16556370
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCC3CC3(Cl)Cl)c2C)cc1
InChIInChI=1S/C21H20Cl2N2O3/c1-13-8-15(14(2)25(13)18-4-6-19(27-3)7-5-18)9-16(11-24)20(26)28-12-17-10-21(17,22)23/h4-9,17H,10,12H2,1-3H3/b16-9+
InChIKeyQXXGDAVKZHPFBX-CXUHLZMHSA-N
XLogP4.75
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16556649
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16509964
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46811202
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372296
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24674454
(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 42906071
1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile
CID 49062722

Frequently Asked Questions

What is the IUPAC name of (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 16556370) is (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCC3CC3(Cl)Cl)c2C)cc1.
What is the InChIKey of (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is QXXGDAVKZHPFBX-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-13-8-15(14(2)25(13)18-4-6-19(27-3)7-5-18)9-16(11-24)20(26)28-12-17-10-21(17,22)23/h4-9,17H,10,12H2,1-3H3/b16-9+.
What are the key properties of (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 419.31 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 16556370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).