4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H22NO5- — CID 9188066

IUPAC4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1cc2c(cc1/C=C/C(=O)c1c(C)[nH]c(C(=O)[O-])c1C)O[C@@H](C)C2
InChIInChI=1S/C21H23NO5/c1-5-26-17-10-15-8-11(2)27-18(15)9-14(17)6-7-16(23)19-12(3)20(21(24)25)22-13(19)4/h6-7,9-11,22H,5,8H2,1-4H3,(H,24,25)/p-1/b7-6+/t11-/m0/s1
InChIKeyLZZPOIIUBMZEDA-MLRMMBSGSA-M
MW368.41 g/mol
LogP2.61
Rot. Bonds6

About 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 9188066) has the molecular formula C21H22NO5- and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID9188066
Molecular FormulaC21H22NO5-
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOc1cc2c(cc1/C=C/C(=O)c1c(C)[nH]c(C(=O)[O-])c1C)O[C@@H](C)C2
InChIInChI=1S/C21H23NO5/c1-5-26-17-10-15-8-11(2)27-18(15)9-14(17)6-7-16(23)19-12(3)20(21(24)25)22-13(19)4/h6-7,9-11,22H,5,8H2,1-4H3,(H,24,25)/p-1/b7-6+/t11-/m0/s1
InChIKeyLZZPOIIUBMZEDA-MLRMMBSGSA-M
XLogP2.61
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.61
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

(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 7946123
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(E)-1-(1,3-benzodioxol-5-yl)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one
CID 7515271
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 9448630
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
6-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638189
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977010
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 55872656
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 9188066) is 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOc1cc2c(cc1/C=C/C(=O)c1c(C)[nH]c(C(=O)[O-])c1C)O[C@@H](C)C2.
What is the InChIKey of 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LZZPOIIUBMZEDA-MLRMMBSGSA-M. The full InChI is InChI=1S/C21H23NO5/c1-5-26-17-10-15-8-11(2)27-18(15)9-14(17)6-7-16(23)19-12(3)20(21(24)25)22-13(19)4/h6-7,9-11,22H,5,8H2,1-4H3,(H,24,25)/p-1/b7-6+/t11-/m0/s1.
What are the key properties of 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9188066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).