(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone

C21H26O4 — CID 21391594

IUPAC(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-10-15-25-18-14-13-17(20(23)21(18)24)19(22)16-11-8-7-9-12-16/h7-9,11-14,23-24H,2-6,10,15H2,1H3
InChIKeyISGSWMLVNLUYRR-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.07
Rot. Bonds10

About (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone

(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone (PubChem CID 21391594) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
PubChem CID21391594
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1O
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-10-15-25-18-14-13-17(20(23)21(18)24)19(22)16-11-8-7-9-12-16/h7-9,11-14,23-24H,2-6,10,15H2,1H3
InChIKeyISGSWMLVNLUYRR-UHFFFAOYSA-N
XLogP5.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 154087814
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 141385428
(2-hydroxy-3-octoxyphenyl)-(2-hydroxyphenyl)methanone
CID 70363283
(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
CID 90306880
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl prop-2-enoate
CID 141065793
bis(2-hydroxy-4-methoxyphenyl)methanone;(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone;phenyl-(2,3,4,5-tetrahydroxyphenyl)methanone
CID 159984364
[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone
CID 70603392

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone?
The IUPAC name of (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone (CID 21391594) is (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone.
What is the SMILES notation for (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone?
The canonical SMILES for (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1O.
What is the InChIKey of (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone?
The InChIKey is ISGSWMLVNLUYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-2-3-4-5-6-10-15-25-18-14-13-17(20(23)21(18)24)19(22)16-11-8-7-9-12-16/h7-9,11-14,23-24H,2-6,10,15H2,1H3.
What are the key properties of (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone?
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone has a molecular weight of 342.44 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone is sourced from PubChem (CID 21391594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).