ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate

C18H18N2O5 — CID 2388578

IUPACethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)oc3ccccc32)c1C
InChIInChI=1S/C18H18N2O5/c1-4-24-17(22)15-10(2)16(19-11(15)3)13(21)9-20-12-7-5-6-8-14(12)25-18(20)23/h5-8,19H,4,9H2,1-3H3
InChIKeyWCFTXMTYABZBQT-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.60
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2388578) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2388578
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)oc3ccccc32)c1C
InChIInChI=1S/C18H18N2O5/c1-4-24-17(22)15-10(2)16(19-11(15)3)13(21)9-20-12-7-5-6-8-14(12)25-18(20)23/h5-8,19H,4,9H2,1-3H3
InChIKeyWCFTXMTYABZBQT-UHFFFAOYSA-N
XLogP2.60
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1R,12S)-10-[(E)-3-[3-(dimethylamino)-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 10742676
methyl (1R,12S)-10-[(E)-3-(3-amino-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 11797032
ethyl 4-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
ethyl 4-[(4-methoxyphenyl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5308884
4-acetyl-N-(2-methoxy-5-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867014
4-acetyl-N-(2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2115839
ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2121288
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2122744
4-O-ethyl 2-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2418588
3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2470039
3-[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2998577
Ethyl 4-(2,3-dihydro-1H-indole-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3235591

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate (CID 2388578) is ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)oc3ccccc32)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WCFTXMTYABZBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-24-17(22)15-10(2)16(19-11(15)3)13(21)9-20-12-7-5-6-8-14(12)25-18(20)23/h5-8,19H,4,9H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2388578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).