1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone

C40H34O8 — CID 90792401

IUPAC1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone
SMILESCc1ccc(C(=O)Cc2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(CC(=O)c6ccc(C)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIInChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)31(41)15-27-25-13-21(3)35(39(47)29(25)17-33(43)37(27)45)36-22(4)14-26-28(38(46)34(44)18-30(26)40(36)48)16-32(42)24-11-7-20(2)8-12-24/h5-14,17-18,43-48H,15-16H2,1-4H3
InChIKeyIIUQRHVWSINCPF-UHFFFAOYSA-N
MW642.70 g/mol
LogP7.98
Rot. Bonds7

About 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone

1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone (PubChem CID 90792401) has the molecular formula C40H34O8 and a molecular weight of 642.70 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone
PubChem CID90792401
Molecular FormulaC40H34O8
Molecular Weight642.70 g/mol
Exact Mass642.23
IUPAC Name1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone
SMILESCc1ccc(C(=O)Cc2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(CC(=O)c6ccc(C)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIInChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)31(41)15-27-25-13-21(3)35(39(47)29(25)17-33(43)37(27)45)36-22(4)14-26-28(38(46)34(44)18-30(26)40(36)48)16-32(42)24-11-7-20(2)8-12-24/h5-14,17-18,43-48H,15-16H2,1-4H3
InChIKeyIIUQRHVWSINCPF-UHFFFAOYSA-N
XLogP7.98
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 57.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone with MolForge

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
CID 131976763
2-(2-hydroxyphenyl)-1-(4-methylphenyl)ethanone
CID 2303827
1-[6-(5-acetyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]-2-phenylethanone
CID 131976750
1-(4-iodophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114966101
1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 62549306
1-pyridin-4-yl-2-(2,4,6-trimethylphenyl)ethanone
CID 62549667
1-(4-methylphenyl)-2-pyridin-4-ylethanone
CID 11367827
(3,4-dihydroxy-5-methylphenyl)-(4-methylphenyl)methanone
CID 129087324
3-(2-hydroxy-5-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 102344252
1-[5-[2-(4-methylphenyl)-2-oxoethyl]furan-2-yl]propan-2-one
CID 44551230
(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone
CID 166522827
1-(4-methylphenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 63566170

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone (CID 90792401) is 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone is Cc1ccc(C(=O)Cc2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(CC(=O)c6ccc(C)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone?
The InChIKey is IIUQRHVWSINCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)31(41)15-27-25-13-21(3)35(39(47)29(25)17-33(43)37(27)45)36-22(4)14-26-28(38(46)34(44)18-30(26)40(36)48)16-32(42)24-11-7-20(2)8-12-24/h5-14,17-18,43-48H,15-16H2,1-4H3.
What are the key properties of 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone?
1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone has a molecular weight of 642.70 g/mol, XLogP of 7.98, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]naphthalen-2-yl]naphthalen-1-yl]ethanone is sourced from PubChem (CID 90792401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).