3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate

C19H20O8 — CID 45376005

IUPAC3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C19H20O8/c1-24-16-10-12(4-6-14(16)20)18(22)26-8-3-9-27-19(23)13-5-7-15(21)17(11-13)25-2/h4-7,10-11,20-21H,3,8-9H2,1-2H3
InChIKeyPQPLOWWCNAVQPI-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.52
Rot. Bonds8

About 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate

3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate (PubChem CID 45376005) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
PubChem CID45376005
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C19H20O8/c1-24-16-10-12(4-6-14(16)20)18(22)26-8-3-9-27-19(23)13-5-7-15(21)17(11-13)25-2/h4-7,10-11,20-21H,3,8-9H2,1-2H3
InChIKeyPQPLOWWCNAVQPI-UHFFFAOYSA-N
XLogP2.52
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
CID 88883544
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
4-hydroxy-3-methoxybenzamide;nonane
CID 174831625
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate (CID 45376005) is 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is PQPLOWWCNAVQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8/c1-24-16-10-12(4-6-14(16)20)18(22)26-8-3-9-27-19(23)13-5-7-15(21)17(11-13)25-2/h4-7,10-11,20-21H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate?
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 376.36 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 45376005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).