[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate

C18H16Cl2O4 — CID 17149557

IUPAC[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2O4/c1-11(2)10-23-17(21)12-3-6-14(7-4-12)24-18(22)15-8-5-13(19)9-16(15)20/h3-9,11H,10H2,1-2H3
InChIKeyFCYPQSPUDWCHTK-UHFFFAOYSA-N
MW367.23 g/mol
LogP5.03
Rot. Bonds5

About [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate

[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate (PubChem CID 17149557) has the molecular formula C18H16Cl2O4 and a molecular weight of 367.23 g/mol. Its IUPAC name is [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
PubChem CID17149557
Molecular FormulaC18H16Cl2O4
Molecular Weight367.23 g/mol
Exact Mass366.04
IUPAC Name[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2O4/c1-11(2)10-23-17(21)12-3-6-14(7-4-12)24-18(22)15-8-5-13(19)9-16(15)20/h3-9,11H,10H2,1-2H3
InChIKeyFCYPQSPUDWCHTK-UHFFFAOYSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.23
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
(4-methanehydrazonoylphenyl) 2,4-dichlorobenzoate
CID 168530505
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91733619
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
2,4-dichloro-N-[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]benzamide
CID 2263896
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate (CID 17149557) is [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate is CC(C)COC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate?
The InChIKey is FCYPQSPUDWCHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O4/c1-11(2)10-23-17(21)12-3-6-14(7-4-12)24-18(22)15-8-5-13(19)9-16(15)20/h3-9,11H,10H2,1-2H3.
What are the key properties of [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate?
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate has a molecular weight of 367.23 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 17149557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).