[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate

C20H16O5 — CID 122595867

IUPAC[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3ccc(O)c(O)c3)cc2)cc1
InChIInChI=1S/C20H16O5/c1-24-16-7-4-14(5-8-16)20(23)25-17-9-2-13(3-10-17)15-6-11-18(21)19(22)12-15/h2-12,21-22H,1H3
InChIKeyWXKYYPXHBSVDTD-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.99
Rot. Bonds4

About [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate

[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate (PubChem CID 122595867) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
PubChem CID122595867
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3ccc(O)c(O)c3)cc2)cc1
InChIInChI=1S/C20H16O5/c1-24-16-7-4-14(5-8-16)20(23)25-17-9-2-13(3-10-17)15-6-11-18(21)19(22)12-15/h2-12,21-22H,1H3
InChIKeyWXKYYPXHBSVDTD-UHFFFAOYSA-N
XLogP3.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-hydroxy-3-methylphenyl) 4-(4-hydroxyphenyl)benzoate
CID 66793522
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate?
The IUPAC name of [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate (CID 122595867) is [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(-c3ccc(O)c(O)c3)cc2)cc1.
What is the InChIKey of [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate?
The InChIKey is WXKYYPXHBSVDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-24-16-7-4-14(5-8-16)20(23)25-17-9-2-13(3-10-17)15-6-11-18(21)19(22)12-15/h2-12,21-22H,1H3.
What are the key properties of [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate?
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate has a molecular weight of 336.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 122595867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).