4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H24NO5- — CID 9188037

IUPAC4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)[O-])c2C)cc1OCC(C)C
InChIInChI=1S/C21H25NO5/c1-12(2)11-27-18-10-15(7-9-17(18)26-5)6-8-16(23)19-13(3)20(21(24)25)22-14(19)4/h6-10,12,22H,11H2,1-5H3,(H,24,25)/p-1/b8-6+
InChIKeyBMBOCLUAVXQPCU-SOFGYWHQSA-M
MW370.43 g/mol
LogP2.93
Rot. Bonds8

About 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 9188037) has the molecular formula C21H24NO5- and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID9188037
Molecular FormulaC21H24NO5-
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Name4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)[O-])c2C)cc1OCC(C)C
InChIInChI=1S/C21H25NO5/c1-12(2)11-27-18-10-15(7-9-17(18)26-5)6-8-16(23)19-13(3)20(21(24)25)22-14(19)4/h6-10,12,22H,11H2,1-5H3,(H,24,25)/p-1/b8-6+
InChIKeyBMBOCLUAVXQPCU-SOFGYWHQSA-M
XLogP2.93
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188041
4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187938
ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447217
1-[2-[4-methoxy-3-(2-methylpropoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 175391390
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24673568
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
(2S)-N-ethyl-2-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 8751665
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 9188037) is 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)[O-])c2C)cc1OCC(C)C.
What is the InChIKey of 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BMBOCLUAVXQPCU-SOFGYWHQSA-M. The full InChI is InChI=1S/C21H25NO5/c1-12(2)11-27-18-10-15(7-9-17(18)26-5)6-8-16(23)19-13(3)20(21(24)25)22-14(19)4/h6-10,12,22H,11H2,1-5H3,(H,24,25)/p-1/b8-6+.
What are the key properties of 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9188037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).