[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate

C22H17ClO6 — CID 90331687

IUPAC[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C22H17ClO6/c1-26-16-7-3-14(4-8-16)21(24)28-18-11-12-20(19(23)13-18)29-22(25)15-5-9-17(27-2)10-6-15/h3-13H,1-2H3
InChIKeyYWCGLIVWGDINMG-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.80
Rot. Bonds6

About [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate

[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate (PubChem CID 90331687) has the molecular formula C22H17ClO6 and a molecular weight of 412.83 g/mol. Its IUPAC name is [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
PubChem CID90331687
Molecular FormulaC22H17ClO6
Molecular Weight412.83 g/mol
Exact Mass412.07
IUPAC Name[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C22H17ClO6/c1-26-16-7-3-14(4-8-16)21(24)28-18-11-12-20(19(23)13-18)29-22(25)15-5-9-17(27-2)10-6-15/h3-13H,1-2H3
InChIKeyYWCGLIVWGDINMG-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

(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
CID 163593004
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate
CID 163479715
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate?
The IUPAC name of [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate (CID 90331687) is [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)cc1.
What is the InChIKey of [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate?
The InChIKey is YWCGLIVWGDINMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO6/c1-26-16-7-3-14(4-8-16)21(24)28-18-11-12-20(19(23)13-18)29-22(25)15-5-9-17(27-2)10-6-15/h3-13H,1-2H3.
What are the key properties of [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate?
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate 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 [3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 90331687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).