(2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone

C25H22O5 — CID 68513386

IUPAC(2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone
SMILESCOc1ccc(C(=O)c2oc3cc(-c4cccc(CO)c4)ccc3c2C)c(OC)c1
InChIInChI=1S/C25H22O5/c1-15-20-9-7-18(17-6-4-5-16(11-17)14-26)12-23(20)30-25(15)24(27)21-10-8-19(28-2)13-22(21)29-3/h4-13,26H,14H2,1-3H3
InChIKeyLPMFFOMWOZJEHJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.15
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone

(2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone (PubChem CID 68513386) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone
PubChem CID68513386
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name(2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone
SMILESCOc1ccc(C(=O)c2oc3cc(-c4cccc(CO)c4)ccc3c2C)c(OC)c1
InChIInChI=1S/C25H22O5/c1-15-20-9-7-18(17-6-4-5-16(11-17)14-26)12-23(20)30-25(15)24(27)21-10-8-19(28-2)13-22(21)29-3/h4-13,26H,14H2,1-3H3
InChIKeyLPMFFOMWOZJEHJ-UHFFFAOYSA-N
XLogP5.15
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone (CID 68513386) is (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone is COc1ccc(C(=O)c2oc3cc(-c4cccc(CO)c4)ccc3c2C)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
The InChIKey is LPMFFOMWOZJEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-15-20-9-7-18(17-6-4-5-16(11-17)14-26)12-23(20)30-25(15)24(27)21-10-8-19(28-2)13-22(21)29-3/h4-13,26H,14H2,1-3H3.
What are the key properties of (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
(2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone has a molecular weight of 402.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[6-[3-(hydroxymethyl)phenyl]-3-methyl-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 68513386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).