[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate

C24H21ClO8 — CID 994063

IUPAC[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(Cl)c2)cc1OC
InChIInChI=1S/C24H21ClO8/c1-28-19-8-5-14(11-21(19)30-3)23(26)32-16-7-10-18(17(25)13-16)33-24(27)15-6-9-20(29-2)22(12-15)31-4/h5-13H,1-4H3
InChIKeyGKCCHBXDGOKXEO-UHFFFAOYSA-N
MW472.88 g/mol
LogP4.81
Rot. Bonds8

About [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate

[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 994063) has the molecular formula C24H21ClO8 and a molecular weight of 472.88 g/mol. Its IUPAC name is [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
PubChem CID994063
Molecular FormulaC24H21ClO8
Molecular Weight472.88 g/mol
Exact Mass472.09
IUPAC Name[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(Cl)c2)cc1OC
InChIInChI=1S/C24H21ClO8/c1-28-19-8-5-14(11-21(19)30-3)23(26)32-16-7-10-18(17(25)13-16)33-24(27)15-6-9-20(29-2)22(12-15)31-4/h5-13H,1-4H3
InChIKeyGKCCHBXDGOKXEO-UHFFFAOYSA-N
XLogP4.81
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
CID 101473497
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
CID 163593004

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate (CID 994063) is [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(Cl)c2)cc1OC.
What is the InChIKey of [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is GKCCHBXDGOKXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO8/c1-28-19-8-5-14(11-21(19)30-3)23(26)32-16-7-10-18(17(25)13-16)33-24(27)15-6-9-20(29-2)22(12-15)31-4/h5-13H,1-4H3.
What are the key properties of [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate?
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 472.88 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 994063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).