5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one

C27H29NO4 — CID 69043914

IUPAC5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one
SMILESCC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)Cc1cccc(O)c1)c1ccccc1
InChIInChI=1S/C27H29NO4/c1-26(2,21-8-4-3-5-9-21)17-27(31,15-19-7-6-10-23(29)13-19)18-28-22-11-12-24-20(14-22)16-32-25(24)30/h3-14,28-29,31H,15-18H2,1-2H3
InChIKeyPIJOIOURFWJXSZ-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.82
Rot. Bonds8

About 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one

5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one (PubChem CID 69043914) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one
PubChem CID69043914
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one
SMILESCC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)Cc1cccc(O)c1)c1ccccc1
InChIInChI=1S/C27H29NO4/c1-26(2,21-8-4-3-5-9-21)17-27(31,15-19-7-6-10-23(29)13-19)18-28-22-11-12-24-20(14-22)16-32-25(24)30/h3-14,28-29,31H,15-18H2,1-2H3
InChIKeyPIJOIOURFWJXSZ-UHFFFAOYSA-N
XLogP4.82
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one (CID 69043914) is 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one is CC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)Cc1cccc(O)c1)c1ccccc1.
What is the InChIKey of 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one?
The InChIKey is PIJOIOURFWJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-26(2,21-8-4-3-5-9-21)17-27(31,15-19-7-6-10-23(29)13-19)18-28-22-11-12-24-20(14-22)16-32-25(24)30/h3-14,28-29,31H,15-18H2,1-2H3.
What are the key properties of 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one?
5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one has a molecular weight of 431.53 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69043914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).