[2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate

C24H20Cl2O5 — CID 54079399

IUPAC[2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate
SMILESCOc1ccc(C(=O)c2c(Cl)ccc(OC(=O)Cc3ccccc3C)c2Cl)cc1OC
InChIInChI=1S/C24H20Cl2O5/c1-14-6-4-5-7-15(14)13-21(27)31-19-11-9-17(25)22(23(19)26)24(28)16-8-10-18(29-2)20(12-16)30-3/h4-12H,13H2,1-3H3
InChIKeyMLZPDXOZAVVYFQ-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.70
Rot. Bonds7

About [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate

[2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate (PubChem CID 54079399) has the molecular formula C24H20Cl2O5 and a molecular weight of 459.33 g/mol. Its IUPAC name is [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name[2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate
PubChem CID54079399
Molecular FormulaC24H20Cl2O5
Molecular Weight459.33 g/mol
Exact Mass458.07
IUPAC Name[2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate
SMILESCOc1ccc(C(=O)c2c(Cl)ccc(OC(=O)Cc3ccccc3C)c2Cl)cc1OC
InChIInChI=1S/C24H20Cl2O5/c1-14-6-4-5-7-15(14)13-21(27)31-19-11-9-17(25)22(23(19)26)24(28)16-8-10-18(29-2)20(12-16)30-3/h4-12H,13H2,1-3H3
InChIKeyMLZPDXOZAVVYFQ-UHFFFAOYSA-N
XLogP5.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxybenzoate
CID 8840295
1-(4,5-dimethoxy-2-methylphenyl)-2-(2-methylphenyl)ethanone
CID 43626555
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
3-methoxy-N'-[2-(2-methylphenyl)acetyl]-4-propan-2-yloxybenzohydrazide
CID 8621917
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983402
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
(3-amino-4-methylphenyl)-(4-chloro-3-methoxyphenyl)methanone
CID 116551045
(2-chloro-6-fluorophenyl)-(4-methoxy-3-methylphenyl)methanone
CID 43379564
4-ethoxy-3-methoxy-N'-[2-(2-methylphenyl)acetyl]benzohydrazide
CID 30860668
(4-chloro-3-methoxyphenyl)-(2,5-dimethylphenyl)methanone
CID 115781783

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate?
The IUPAC name of [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate (CID 54079399) is [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate.
What is the SMILES notation for [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate?
The canonical SMILES for [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate is COc1ccc(C(=O)c2c(Cl)ccc(OC(=O)Cc3ccccc3C)c2Cl)cc1OC.
What is the InChIKey of [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate?
The InChIKey is MLZPDXOZAVVYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2O5/c1-14-6-4-5-7-15(14)13-21(27)31-19-11-9-17(25)22(23(19)26)24(28)16-8-10-18(29-2)20(12-16)30-3/h4-12H,13H2,1-3H3.
What are the key properties of [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate?
[2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate has a molecular weight of 459.33 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-(3,4-dimethoxybenzoyl)phenyl] 2-(2-methylphenyl)acetate is sourced from PubChem (CID 54079399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).