methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate

C19H17NO2 — CID 122399826

IUPACmethyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cccn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H17NO2/c1-14-5-11-17(12-6-14)20-13-3-4-18(20)15-7-9-16(10-8-15)19(21)22-2/h3-13H,1-2H3
InChIKeyUEJBWJZPLNAABB-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.24
Rot. Bonds3

About methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate

methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate (PubChem CID 122399826) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate
PubChem CID122399826
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namemethyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cccn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H17NO2/c1-14-5-11-17(12-6-14)20-13-3-4-18(20)15-7-9-16(10-8-15)19(21)22-2/h3-13H,1-2H3
InChIKeyUEJBWJZPLNAABB-UHFFFAOYSA-N
XLogP4.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 3-(1-phenylpyrrol-2-yl)benzoate
CID 132547671
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate (CID 122399826) is methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate is COC(=O)c1ccc(-c2cccn2-c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate?
The InChIKey is UEJBWJZPLNAABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-5-11-17(12-6-14)20-13-3-4-18(20)15-7-9-16(10-8-15)19(21)22-2/h3-13H,1-2H3.
What are the key properties of methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate?
methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate has a molecular weight of 291.35 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate is sourced from PubChem (CID 122399826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).