propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate

C17H15ClO4 — CID 17162400

IUPACpropan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
SMILESCC(C)OC(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClO4/c1-11(2)21-16(19)13-6-4-8-15(10-13)22-17(20)12-5-3-7-14(18)9-12/h3-11H,1-2H3
InChIKeyMCSABYNFEBNGRY-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.12
Rot. Bonds4

About propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate

propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate (PubChem CID 17162400) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
PubChem CID17162400
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Namepropan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
SMILESCC(C)OC(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClO4/c1-11(2)21-16(19)13-6-4-8-15(10-13)22-17(20)12-5-3-7-14(18)9-12/h3-11H,1-2H3
InChIKeyMCSABYNFEBNGRY-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.12
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

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
propan-2-yl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17162363
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
(4-propan-2-yloxycarbonylphenyl) 3,5-dichlorobenzoate
CID 17160934
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
CID 17162377
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
propan-2-yl 3-propoxybenzoate
CID 60979538
propan-2-yl 3,5-dichlorobenzoate
CID 60642653

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate?
The IUPAC name of propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate (CID 17162400) is propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate.
What is the SMILES notation for propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate?
The canonical SMILES for propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate is CC(C)OC(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate?
The InChIKey is MCSABYNFEBNGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-11(2)21-16(19)13-6-4-8-15(10-13)22-17(20)12-5-3-7-14(18)9-12/h3-11H,1-2H3.
What are the key properties of propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate?
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate has a molecular weight of 318.76 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate is sourced from PubChem (CID 17162400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).