methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate

C19H17NO2 — CID 177440288

IUPACmethyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C19H17NO2/c1-13-12-17(20-18(13)15-6-4-3-5-7-15)14-8-10-16(11-9-14)19(21)22-2/h3-12,20H,1-2H3
InChIKeyLMHNRRNXNBDEKZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.44
Rot. Bonds3

About methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate

methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate (PubChem CID 177440288) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
PubChem CID177440288
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namemethyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C19H17NO2/c1-13-12-17(20-18(13)15-6-4-3-5-7-15)14-8-10-16(11-9-14)19(21)22-2/h3-12,20H,1-2H3
InChIKeyLMHNRRNXNBDEKZ-UHFFFAOYSA-N
XLogP4.44
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 157228504
CID 157228504
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate?
The IUPAC name of methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate (CID 177440288) is methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate is COC(=O)c1ccc(-c2cc(C)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate?
The InChIKey is LMHNRRNXNBDEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-13-12-17(20-18(13)15-6-4-3-5-7-15)14-8-10-16(11-9-14)19(21)22-2/h3-12,20H,1-2H3.
What are the key properties of methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate?
methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate has a molecular weight of 291.35 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate is sourced from PubChem (CID 177440288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).