(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone

C20H24O4 — CID 174471855

IUPAC(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
SMILESCCCCCCCc1c(O)cc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C20H24O4/c1-2-3-4-5-9-12-15-17(21)13-16(20(24)19(15)23)18(22)14-10-7-6-8-11-14/h6-8,10-11,13,21,23-24H,2-5,9,12H2,1H3
InChIKeyAZLOPUYQJAAXGS-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.55
Rot. Bonds8

About (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone

(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone (PubChem CID 174471855) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
PubChem CID174471855
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
SMILESCCCCCCCc1c(O)cc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C20H24O4/c1-2-3-4-5-9-12-15-17(21)13-16(20(24)19(15)23)18(22)14-10-7-6-8-11-14/h6-8,10-11,13,21,23-24H,2-5,9,12H2,1H3
InChIKeyAZLOPUYQJAAXGS-UHFFFAOYSA-N
XLogP4.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965
(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
phenyl-(2-tridecylphenyl)methanone
CID 159151783
(2,4-dihydroxy-3,5-dipropylphenyl)-phenylmethanone
CID 23109143
(3-hexyl-2,4-dihydroxyphenyl)-(2-methylphenyl)methanone
CID 175553611
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
4-benzoyl-6-(3-hexyl-4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586585
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
CID 58352220

Frequently Asked Questions

What is the IUPAC name of (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone?
The IUPAC name of (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone (CID 174471855) is (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone.
What is the SMILES notation for (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone?
The canonical SMILES for (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone is CCCCCCCc1c(O)cc(C(=O)c2ccccc2)c(O)c1O.
What is the InChIKey of (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone?
The InChIKey is AZLOPUYQJAAXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-2-3-4-5-9-12-15-17(21)13-16(20(24)19(15)23)18(22)14-10-7-6-8-11-14/h6-8,10-11,13,21,23-24H,2-5,9,12H2,1H3.
What are the key properties of (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone?
(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone has a molecular weight of 328.41 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 174471855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).