methyl 4-(1-phenylpyrrol-2-yl)benzoate

C18H15NO2 — CID 134850219

IUPACmethyl 4-(1-phenylpyrrol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cccn2-c2ccccc2)cc1
InChIInChI=1S/C18H15NO2/c1-21-18(20)15-11-9-14(10-12-15)17-8-5-13-19(17)16-6-3-2-4-7-16/h2-13H,1H3
InChIKeyOKRVSWNPDNESMF-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.93
Rot. Bonds3

About methyl 4-(1-phenylpyrrol-2-yl)benzoate

methyl 4-(1-phenylpyrrol-2-yl)benzoate (PubChem CID 134850219) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-(1-phenylpyrrol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-phenylpyrrol-2-yl)benzoate
PubChem CID134850219
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Namemethyl 4-(1-phenylpyrrol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cccn2-c2ccccc2)cc1
InChIInChI=1S/C18H15NO2/c1-21-18(20)15-11-9-14(10-12-15)17-8-5-13-19(17)16-6-3-2-4-7-16/h2-13H,1H3
InChIKeyOKRVSWNPDNESMF-UHFFFAOYSA-N
XLogP3.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3673
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
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Methyl indole-6-carboxylate
CID 639844
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
4-(2-Pyridyl)Benzoic Acid
CID 821692
1-Methyl-1H-indole-6-carboxylic acid
CID 19819261
3-(1H-pyrrol-1-yl)benzoic acid
CID 736537
4-(1H-pyrrol-1-ylmethyl)benzoic acid
CID 957070
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-phenylpyrrol-2-yl)benzoate?
The IUPAC name of methyl 4-(1-phenylpyrrol-2-yl)benzoate (CID 134850219) is methyl 4-(1-phenylpyrrol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1-phenylpyrrol-2-yl)benzoate?
The canonical SMILES for methyl 4-(1-phenylpyrrol-2-yl)benzoate is COC(=O)c1ccc(-c2cccn2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-(1-phenylpyrrol-2-yl)benzoate?
The InChIKey is OKRVSWNPDNESMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-21-18(20)15-11-9-14(10-12-15)17-8-5-13-19(17)16-6-3-2-4-7-16/h2-13H,1H3.
What are the key properties of methyl 4-(1-phenylpyrrol-2-yl)benzoate?
methyl 4-(1-phenylpyrrol-2-yl)benzoate has a molecular weight of 277.32 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-phenylpyrrol-2-yl)benzoate is sourced from PubChem (CID 134850219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).