(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate

C22H23NO2 — CID 9109345

IUPAC(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H23NO2/c1-16-14-18(22(2,3)4)10-11-20(16)25-21(24)17-8-7-9-19(15-17)23-12-5-6-13-23/h5-15H,1-4H3
InChIKeyNOBIBBGQCQKGON-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.30
Rot. Bonds3

About (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate

(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate (PubChem CID 9109345) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate
PubChem CID9109345
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H23NO2/c1-16-14-18(22(2,3)4)10-11-20(16)25-21(24)17-8-7-9-19(15-17)23-12-5-6-13-23/h5-15H,1-4H3
InChIKeyNOBIBBGQCQKGON-UHFFFAOYSA-N
XLogP5.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9171713
(2-tert-butyl-4-methylphenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 19177523
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate
CID 19661350
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591575
(4-tert-butyl-2-methylphenyl) 5-methylpyrazine-2-carboxylate
CID 7920650
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
1-(3-prop-1-en-2-ylphenyl)pyrrole
CID 174651614
(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate
CID 56528377
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate (CID 9109345) is (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate is Cc1cc(C(C)(C)C)ccc1OC(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate?
The InChIKey is NOBIBBGQCQKGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16-14-18(22(2,3)4)10-11-20(16)25-21(24)17-8-7-9-19(15-17)23-12-5-6-13-23/h5-15H,1-4H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate?
(4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate has a molecular weight of 333.43 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 9109345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).