4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H23N2O6- — CID 9188041

IUPAC4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)[O-])c2C)cc1OC
InChIInChI=1S/C21H24N2O6/c1-5-22-18(25)11-29-16-9-7-14(10-17(16)28-4)6-8-15(24)19-12(2)20(21(26)27)23-13(19)3/h6-10,23H,5,11H2,1-4H3,(H,22,25)(H,26,27)/p-1/b8-6+
InChIKeyLOJZEGRAFALFCN-SOFGYWHQSA-M
MW399.42 g/mol
LogP1.41
Rot. Bonds9

About 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 9188041) has the molecular formula C21H23N2O6- and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID9188041
Molecular FormulaC21H23N2O6-
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)[O-])c2C)cc1OC
InChIInChI=1S/C21H24N2O6/c1-5-22-18(25)11-29-16-9-7-14(10-17(16)28-4)6-8-15(24)19-12(2)20(21(26)27)23-13(19)3/h6-10,23H,5,11H2,1-4H3,(H,22,25)(H,26,27)/p-1/b8-6+
InChIKeyLOJZEGRAFALFCN-SOFGYWHQSA-M
XLogP1.41
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188037
N-ethyl-2-[2-methoxy-4-[(E)-3-(2-methoxy-5-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9040246
N-ethyl-2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 7946232
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 9448545
2-[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 7947909
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 7966795
2-[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8826938
N-ethyl-2-[2-methoxy-4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetamide
CID 18286661
N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8859109
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 9188041) is 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCNC(=O)COc1ccc(/C=C/C(=O)c2c(C)[nH]c(C(=O)[O-])c2C)cc1OC.
What is the InChIKey of 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LOJZEGRAFALFCN-SOFGYWHQSA-M. The full InChI is InChI=1S/C21H24N2O6/c1-5-22-18(25)11-29-16-9-7-14(10-17(16)28-4)6-8-15(24)19-12(2)20(21(26)27)23-13(19)3/h6-10,23H,5,11H2,1-4H3,(H,22,25)(H,26,27)/p-1/b8-6+.
What are the key properties of 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9188041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).