ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H25NO8 — CID 2126621

IUPACethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C23H25NO8/c1-4-29-23(28)21-13(2)22(24-14(21)3)17(26)12-32-20(27)8-6-16(25)15-5-7-18-19(11-15)31-10-9-30-18/h5,7,11,24H,4,6,8-10,12H2,1-3H3
InChIKeyIHWWOQQCDWZFAK-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.97
Rot. Bonds9

About ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2126621) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2126621
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Nameethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C23H25NO8/c1-4-29-23(28)21-13(2)22(24-14(21)3)17(26)12-32-20(27)8-6-16(25)15-5-7-18-19(11-15)31-10-9-30-18/h5,7,11,24H,4,6,8-10,12H2,1-3H3
InChIKeyIHWWOQQCDWZFAK-UHFFFAOYSA-N
XLogP2.97
TPSA120.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (1R,12S)-10-[(E)-3-[4-methoxy-3-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10720353
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 16301818
methyl (1R,12S)-10-[(E)-3-[3-(3-aminopropoxy)-4-methoxyphenyl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10577048
ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2122323
ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2161148
ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2387764
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 2405889
ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2416086
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2429297
7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 2445409
ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2470803
2-O-ethyl 4-O-[2-(3-methylphenoxy)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2548612

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2126621) is ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IHWWOQQCDWZFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-4-29-23(28)21-13(2)22(24-14(21)3)17(26)12-32-20(27)8-6-16(25)15-5-7-18-19(11-15)31-10-9-30-18/h5,7,11,24H,4,6,8-10,12H2,1-3H3.
What are the key properties of ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2126621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).