[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate

C22H18O7 — CID 143562398

IUPAC[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate
SMILESCC(=O)c1cc(OC(=O)c2ccc(O)cc2)ccc1OC(O)c1ccc(O)cc1
InChIInChI=1S/C22H18O7/c1-13(23)19-12-18(28-21(26)14-2-6-16(24)7-3-14)10-11-20(19)29-22(27)15-4-8-17(25)9-5-15/h2-12,22,24-25,27H,1H3
InChIKeyUSWAADPBVSLTCE-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.59
Rot. Bonds6

About [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate

[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate (PubChem CID 143562398) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate
PubChem CID143562398
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate
SMILESCC(=O)c1cc(OC(=O)c2ccc(O)cc2)ccc1OC(O)c1ccc(O)cc1
InChIInChI=1S/C22H18O7/c1-13(23)19-12-18(28-21(26)14-2-6-16(24)7-3-14)10-11-20(19)29-22(27)15-4-8-17(25)9-5-15/h2-12,22,24-25,27H,1H3
InChIKeyUSWAADPBVSLTCE-UHFFFAOYSA-N
XLogP3.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
CID 163593004
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate
CID 123161161
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate
CID 126575037
(3-chloro-4-hydroxyphenyl) 4-hydroxybenzoate
CID 66793282

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate?
The IUPAC name of [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate (CID 143562398) is [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate?
The canonical SMILES for [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate is CC(=O)c1cc(OC(=O)c2ccc(O)cc2)ccc1OC(O)c1ccc(O)cc1.
What is the InChIKey of [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate?
The InChIKey is USWAADPBVSLTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7/c1-13(23)19-12-18(28-21(26)14-2-6-16(24)7-3-14)10-11-20(19)29-22(27)15-4-8-17(25)9-5-15/h2-12,22,24-25,27H,1H3.
What are the key properties of [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate?
[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate has a molecular weight of 394.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 143562398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).