(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone

C26H26O4 — CID 516965

IUPAC(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
SMILESCCCCCCc1cc(C(=O)c2ccccc2)c(O)c(C(=O)c2ccccc2)c1O
InChIInChI=1S/C26H26O4/c1-2-3-4-7-16-20-17-21(23(27)18-12-8-5-9-13-18)26(30)22(25(20)29)24(28)19-14-10-6-11-15-19/h5-6,8-15,17,29-30H,2-4,7,16H2,1H3
InChIKeyLGOMKSQEZOHEAQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.68
Rot. Bonds9

About (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone

(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone (PubChem CID 516965) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
PubChem CID516965
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
SMILESCCCCCCc1cc(C(=O)c2ccccc2)c(O)c(C(=O)c2ccccc2)c1O
InChIInChI=1S/C26H26O4/c1-2-3-4-7-16-20-17-21(23(27)18-12-8-5-9-13-18)26(30)22(25(20)29)24(28)19-14-10-6-11-15-19/h5-6,8-15,17,29-30H,2-4,7,16H2,1H3
InChIKeyLGOMKSQEZOHEAQ-UHFFFAOYSA-N
XLogP5.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
phenyl-(2-tridecylphenyl)methanone
CID 159151783
(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
CID 174471855
3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid
CID 87763873
(2,4-dihydroxy-3,5-dipropylphenyl)-phenylmethanone
CID 23109143
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586585
dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
CID 56648751
(2-hexylphenyl)-(4-phenylphenyl)methanone
CID 151469512
[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone
CID 175236148

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone?
The IUPAC name of (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone (CID 516965) is (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone.
What is the SMILES notation for (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone?
The canonical SMILES for (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone is CCCCCCc1cc(C(=O)c2ccccc2)c(O)c(C(=O)c2ccccc2)c1O.
What is the InChIKey of (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone?
The InChIKey is LGOMKSQEZOHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-2-3-4-7-16-20-17-21(23(27)18-12-8-5-9-13-18)26(30)22(25(20)29)24(28)19-14-10-6-11-15-19/h5-6,8-15,17,29-30H,2-4,7,16H2,1H3.
What are the key properties of (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone?
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone has a molecular weight of 402.49 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 516965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).