6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one

C32H41N3O2 — CID 142701487

IUPAC6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one
SMILESCCCNc1cc(C)ccc1C1(c2ccc(C)cc2NCCC)OC(=O)c2cc(C)cc(NCCC)c21
InChIInChI=1S/C32H41N3O2/c1-7-14-33-27-18-21(4)10-12-25(27)32(26-13-11-22(5)19-28(26)34-15-8-2)30-24(31(36)37-32)17-23(6)20-29(30)35-16-9-3/h10-13,17-20,33-35H,7-9,14-16H2,1-6H3
InChIKeyOIBDCUPWXLFZPQ-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.54
Rot. Bonds11

About 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one

6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one (PubChem CID 142701487) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one.

Molecular Properties

Compound Name6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one
PubChem CID142701487
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Name6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one
SMILESCCCNc1cc(C)ccc1C1(c2ccc(C)cc2NCCC)OC(=O)c2cc(C)cc(NCCC)c21
InChIInChI=1S/C32H41N3O2/c1-7-14-33-27-18-21(4)10-12-25(27)32(26-13-11-22(5)19-28(26)34-15-8-2)30-24(31(36)37-32)17-23(6)20-29(30)35-16-9-3/h10-13,17-20,33-35H,7-9,14-16H2,1-6H3
InChIKeyOIBDCUPWXLFZPQ-UHFFFAOYSA-N
XLogP7.54
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one?
The IUPAC name of 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one (CID 142701487) is 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one.
What is the SMILES notation for 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one?
The canonical SMILES for 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one is CCCNc1cc(C)ccc1C1(c2ccc(C)cc2NCCC)OC(=O)c2cc(C)cc(NCCC)c21.
What is the InChIKey of 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one?
The InChIKey is OIBDCUPWXLFZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-7-14-33-27-18-21(4)10-12-25(27)32(26-13-11-22(5)19-28(26)34-15-8-2)30-24(31(36)37-32)17-23(6)20-29(30)35-16-9-3/h10-13,17-20,33-35H,7-9,14-16H2,1-6H3.
What are the key properties of 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one?
6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one has a molecular weight of 499.70 g/mol, XLogP of 7.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,3-bis[4-methyl-2-(propylamino)phenyl]-4-(propylamino)-2-benzofuran-1-one is sourced from PubChem (CID 142701487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).