methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H22N2O5 — CID 7581577

IUPACmethyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C(C#N)=C/c2ccc(C)cc2)c1C
InChIInChI=1S/C22H22N2O5/c1-12-6-8-16(9-7-12)10-17(11-23)21(26)29-15(4)20(25)19-13(2)18(14(3)24-19)22(27)28-5/h6-10,15,24H,1-5H3/b17-10+/t15-/m0/s1
InChIKeyIIVTVAZGIAELAX-ADFUCPMPSA-N
MW394.43 g/mol
LogP3.45
Rot. Bonds6

About methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7581577) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7581577
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C(C#N)=C/c2ccc(C)cc2)c1C
InChIInChI=1S/C22H22N2O5/c1-12-6-8-16(9-7-12)10-17(11-23)21(26)29-15(4)20(25)19-13(2)18(14(3)24-19)22(27)28-5/h6-10,15,24H,1-5H3/b17-10+/t15-/m0/s1
InChIKeyIIVTVAZGIAELAX-ADFUCPMPSA-N
XLogP3.45
TPSA109.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880895
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 5-[2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16540676
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
methyl 5-[(2R)-2-(5-chloro-2-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7291464
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7581577) is methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C(C#N)=C/c2ccc(C)cc2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IIVTVAZGIAELAX-ADFUCPMPSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-6-8-16(9-7-12)10-17(11-23)21(26)29-15(4)20(25)19-13(2)18(14(3)24-19)22(27)28-5/h6-10,15,24H,1-5H3/b17-10+/t15-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7581577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).