(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate

C22H17ClO6 — CID 118425827

IUPAC(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C22H17ClO6/c1-26-16-6-3-14(4-7-16)21(24)29-20-12-5-15(13-19(20)23)22(25)28-18-10-8-17(27-2)9-11-18/h3-13H,1-2H3
InChIKeyLAIGMMLUEPNDEA-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.80
Rot. Bonds6

About (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate

(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate (PubChem CID 118425827) has the molecular formula C22H17ClO6 and a molecular weight of 412.83 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
PubChem CID118425827
Molecular FormulaC22H17ClO6
Molecular Weight412.83 g/mol
Exact Mass412.07
IUPAC Name(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C22H17ClO6/c1-26-16-6-3-14(4-7-16)21(24)29-20-12-5-15(13-19(20)23)22(25)28-18-10-8-17(27-2)9-11-18/h3-13H,1-2H3
InChIKeyLAIGMMLUEPNDEA-UHFFFAOYSA-N
XLogP4.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
CID 163593004
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
(4-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate
CID 8881479
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
(5-methoxy-2-methoxycarbonylphenyl) 3,4-dichlorobenzoate
CID 17391291
diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate?
The IUPAC name of (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate (CID 118425827) is (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate is COc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate?
The InChIKey is LAIGMMLUEPNDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO6/c1-26-16-6-3-14(4-7-16)21(24)29-20-12-5-15(13-19(20)23)22(25)28-18-10-8-17(27-2)9-11-18/h3-13H,1-2H3.
What are the key properties of (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate?
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate has a molecular weight of 412.83 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate is sourced from PubChem (CID 118425827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).