methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate

C18H18N2O2 — CID 132540985

IUPACmethyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)(c2ccc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C18H18N2O2/c1-18(15-5-3-11-19-15,16-6-4-12-20-16)14-9-7-13(8-10-14)17(21)22-2/h3-12,19-20H,1-2H3
InChIKeyPTFROAYEGFOBAB-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate

methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate (PubChem CID 132540985) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate
PubChem CID132540985
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namemethyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)(c2ccc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C18H18N2O2/c1-18(15-5-3-11-19-15,16-6-4-12-20-16)14-9-7-13(8-10-14)17(21)22-2/h3-12,19-20H,1-2H3
InChIKeyPTFROAYEGFOBAB-UHFFFAOYSA-N
XLogP3.48
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
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methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
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methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
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methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
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methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate
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methyl 2-acetamido-2-(1H-pyrrol-2-yl)propanoate
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dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
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CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate (CID 132540985) is methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate is COC(=O)c1ccc(C(C)(c2ccc[nH]2)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate?
The InChIKey is PTFROAYEGFOBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-18(15-5-3-11-19-15,16-6-4-12-20-16)14-9-7-13(8-10-14)17(21)22-2/h3-12,19-20H,1-2H3.
What are the key properties of methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate?
methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate has a molecular weight of 294.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,1-bis(1H-pyrrol-2-yl)ethyl]benzoate is sourced from PubChem (CID 132540985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).