ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate

C23H23NO4 — CID 102204589

IUPACethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCC)cc3)n2C)cc1
InChIInChI=1S/C23H23NO4/c1-4-27-22(25)18-10-6-16(7-11-18)20-14-15-21(24(20)3)17-8-12-19(13-9-17)23(26)28-5-2/h6-15H,4-5H2,1-3H3
InChIKeyIZQGJXAIZUNZAJ-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.71
Rot. Bonds6

About ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate

ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate (PubChem CID 102204589) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
PubChem CID102204589
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Nameethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCC)cc3)n2C)cc1
InChIInChI=1S/C23H23NO4/c1-4-27-22(25)18-10-6-16(7-11-18)20-14-15-21(24(20)3)17-8-12-19(13-9-17)23(26)28-5-2/h6-15H,4-5H2,1-3H3
InChIKeyIZQGJXAIZUNZAJ-UHFFFAOYSA-N
XLogP4.71
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethyl 4-(furan-3-yl)benzoate
CID 86071197
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-aminobenzoate
CID 2337
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate (CID 102204589) is ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCC)cc3)n2C)cc1.
What is the InChIKey of ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate?
The InChIKey is IZQGJXAIZUNZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-4-27-22(25)18-10-6-16(7-11-18)20-14-15-21(24(20)3)17-8-12-19(13-9-17)23(26)28-5-2/h6-15H,4-5H2,1-3H3.
What are the key properties of ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate?
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate is sourced from PubChem (CID 102204589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).