7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one

C30H32O5 — CID 155459084

IUPAC7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c2c1C(=O)OC(CC(C)=O)(c1ccc(C)cc1)O2
InChIInChI=1S/C30H32O5/c1-5-6-7-10-23-17-25(32)26(22-11-8-9-20(3)16-22)28-27(23)29(33)35-30(34-28,18-21(4)31)24-14-12-19(2)13-15-24/h8-9,11-17,32H,5-7,10,18H2,1-4H3
InChIKeyNFXXRGFEKWDHTM-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.79
Rot. Bonds8

About 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one

7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one (PubChem CID 155459084) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
PubChem CID155459084
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c2c1C(=O)OC(CC(C)=O)(c1ccc(C)cc1)O2
InChIInChI=1S/C30H32O5/c1-5-6-7-10-23-17-25(32)26(22-11-8-9-20(3)16-22)28-27(23)29(33)35-30(34-28,18-21(4)31)24-14-12-19(2)13-15-24/h8-9,11-17,32H,5-7,10,18H2,1-4H3
InChIKeyNFXXRGFEKWDHTM-UHFFFAOYSA-N
XLogP6.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423
(8aR,12aR)-2-(4-chlorophenyl)-8,8,11-trimethyl-2-(2-oxopropyl)-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
CID 155575256
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 172869964
2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
CID 155576064
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
CID 155576169
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199
1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
CID 165175752
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
CID 166514097
[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate
CID 155459208

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one?
The IUPAC name of 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one (CID 155459084) is 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one?
The canonical SMILES for 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one is CCCCCc1cc(O)c(-c2cccc(C)c2)c2c1C(=O)OC(CC(C)=O)(c1ccc(C)cc1)O2.
What is the InChIKey of 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one?
The InChIKey is NFXXRGFEKWDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c1-5-6-7-10-23-17-25(32)26(22-11-8-9-20(3)16-22)28-27(23)29(33)35-30(34-28,18-21(4)31)24-14-12-19(2)13-15-24/h8-9,11-17,32H,5-7,10,18H2,1-4H3.
What are the key properties of 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one?
7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one has a molecular weight of 472.58 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 155459084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).