butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate

C18H17ClO5 — CID 174557367

IUPACbutyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate
SMILESCCCCOC(=O)c1c(O)ccc(C(=O)c2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H17ClO5/c1-2-3-10-24-18(23)15-14(20)9-8-13(17(15)22)16(21)11-4-6-12(19)7-5-11/h4-9,20,22H,2-3,10H2,1H3
InChIKeyQSGYZLIXEAZCDC-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.94
Rot. Bonds6

About butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate

butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate (PubChem CID 174557367) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate.

Molecular Properties

Compound Namebutyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate
PubChem CID174557367
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Namebutyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate
SMILESCCCCOC(=O)c1c(O)ccc(C(=O)c2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H17ClO5/c1-2-3-10-24-18(23)15-14(20)9-8-13(17(15)22)16(21)11-4-6-12(19)7-5-11/h4-9,20,22H,2-3,10H2,1H3
InChIKeyQSGYZLIXEAZCDC-UHFFFAOYSA-N
XLogP3.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
butyl 3-chloro-4-fluorobenzoate
CID 79020284
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
butyl 4-chloro-3-fluorobenzoate
CID 107989502
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
decyl 3,4-dihydroxybenzoate
CID 10063047

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate?
The IUPAC name of butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate (CID 174557367) is butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate.
What is the SMILES notation for butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate?
The canonical SMILES for butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate is CCCCOC(=O)c1c(O)ccc(C(=O)c2ccc(Cl)cc2)c1O.
What is the InChIKey of butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate?
The InChIKey is QSGYZLIXEAZCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-2-3-10-24-18(23)15-14(20)9-8-13(17(15)22)16(21)11-4-6-12(19)7-5-11/h4-9,20,22H,2-3,10H2,1H3.
What are the key properties of butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate?
butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate has a molecular weight of 348.78 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate is sourced from PubChem (CID 174557367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).