phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone

C21H26O6 — CID 174676519

IUPACphenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(OC(O)C(O)C(O)CCCCCO)cc1
InChIInChI=1S/C21H26O6/c22-14-6-2-5-9-18(23)20(25)21(26)27-17-12-10-16(11-13-17)19(24)15-7-3-1-4-8-15/h1,3-4,7-8,10-13,18,20-23,25-26H,2,5-6,9,14H2
InChIKeyBUBKVYURVQUPRN-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.89
Rot. Bonds11

About phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone

phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone (PubChem CID 174676519) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone
PubChem CID174676519
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namephenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(OC(O)C(O)C(O)CCCCCO)cc1
InChIInChI=1S/C21H26O6/c22-14-6-2-5-9-18(23)20(25)21(26)27-17-12-10-16(11-13-17)19(24)15-7-3-1-4-8-15/h1,3-4,7-8,10-13,18,20-23,25-26H,2,5-6,9,14H2
InChIKeyBUBKVYURVQUPRN-UHFFFAOYSA-N
XLogP1.89
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-phenylmethanone
CID 144654455
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
CID 154450532
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
butan-1-ol;(4-hydroxyphenyl)-phenylmethanone;titanium
CID 59487979
[4-[1-(diethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 169225827
[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
CID 87877068
3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate
CID 177252915
[1-(4-benzoylphenoxy)-2-hydroxyethyl] prop-2-enoate
CID 67527646
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone?
The IUPAC name of phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone (CID 174676519) is phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone.
What is the SMILES notation for phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone?
The canonical SMILES for phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone is O=C(c1ccccc1)c1ccc(OC(O)C(O)C(O)CCCCCO)cc1.
What is the InChIKey of phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone?
The InChIKey is BUBKVYURVQUPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c22-14-6-2-5-9-18(23)20(25)21(26)27-17-12-10-16(11-13-17)19(24)15-7-3-1-4-8-15/h1,3-4,7-8,10-13,18,20-23,25-26H,2,5-6,9,14H2.
What are the key properties of phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone?
phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone has a molecular weight of 374.43 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone is sourced from PubChem (CID 174676519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).