1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one

C28H35NO — CID 57119227

IUPAC1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one
SMILESCC(C)(C)c1ccc(CC(C(=O)c2ccc(C(C)(C)C)cc2)C2(C)C=CC=N2)cc1
InChIInChI=1S/C28H35NO/c1-26(2,3)22-13-9-20(10-14-22)19-24(28(7)17-8-18-29-28)25(30)21-11-15-23(16-12-21)27(4,5)6/h8-18,24H,19H2,1-7H3
InChIKeyJLFUBJJZIZJNKH-UHFFFAOYSA-N
MW401.59 g/mol
LogP6.72
Rot. Bonds5

About 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one

1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one (PubChem CID 57119227) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one
PubChem CID57119227
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one
SMILESCC(C)(C)c1ccc(CC(C(=O)c2ccc(C(C)(C)C)cc2)C2(C)C=CC=N2)cc1
InChIInChI=1S/C28H35NO/c1-26(2,3)22-13-9-20(10-14-22)19-24(28(7)17-8-18-29-28)25(30)21-11-15-23(16-12-21)27(4,5)6/h8-18,24H,19H2,1-7H3
InChIKeyJLFUBJJZIZJNKH-UHFFFAOYSA-N
XLogP6.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one?
The IUPAC name of 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one (CID 57119227) is 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one?
The canonical SMILES for 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one is CC(C)(C)c1ccc(CC(C(=O)c2ccc(C(C)(C)C)cc2)C2(C)C=CC=N2)cc1.
What is the InChIKey of 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one?
The InChIKey is JLFUBJJZIZJNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO/c1-26(2,3)22-13-9-20(10-14-22)19-24(28(7)17-8-18-29-28)25(30)21-11-15-23(16-12-21)27(4,5)6/h8-18,24H,19H2,1-7H3.
What are the key properties of 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one?
1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one has a molecular weight of 401.59 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one is sourced from PubChem (CID 57119227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).