(3-propoxycarbonylphenyl) 2-chlorobenzoate

C17H15ClO4 — CID 17169617

IUPAC(3-propoxycarbonylphenyl) 2-chlorobenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClO4/c1-2-10-21-16(19)12-6-5-7-13(11-12)22-17(20)14-8-3-4-9-15(14)18/h3-9,11H,2,10H2,1H3
InChIKeyMKIIHTHIGYEDCJ-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.13
Rot. Bonds5

About (3-propoxycarbonylphenyl) 2-chlorobenzoate

(3-propoxycarbonylphenyl) 2-chlorobenzoate (PubChem CID 17169617) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (3-propoxycarbonylphenyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(3-propoxycarbonylphenyl) 2-chlorobenzoate
PubChem CID17169617
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(3-propoxycarbonylphenyl) 2-chlorobenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClO4/c1-2-10-21-16(19)12-6-5-7-13(11-12)22-17(20)14-8-3-4-9-15(14)18/h3-9,11H,2,10H2,1H3
InChIKeyMKIIHTHIGYEDCJ-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.13
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

propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate
CID 91720626
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
3-O-(2,3-dichlorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730781
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
3-(2-propoxybenzoyl)oxybenzoic acid
CID 54854771
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897

Frequently Asked Questions

What is the IUPAC name of (3-propoxycarbonylphenyl) 2-chlorobenzoate?
The IUPAC name of (3-propoxycarbonylphenyl) 2-chlorobenzoate (CID 17169617) is (3-propoxycarbonylphenyl) 2-chlorobenzoate.
What is the SMILES notation for (3-propoxycarbonylphenyl) 2-chlorobenzoate?
The canonical SMILES for (3-propoxycarbonylphenyl) 2-chlorobenzoate is CCCOC(=O)c1cccc(OC(=O)c2ccccc2Cl)c1.
What is the InChIKey of (3-propoxycarbonylphenyl) 2-chlorobenzoate?
The InChIKey is MKIIHTHIGYEDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-2-10-21-16(19)12-6-5-7-13(11-12)22-17(20)14-8-3-4-9-15(14)18/h3-9,11H,2,10H2,1H3.
What are the key properties of (3-propoxycarbonylphenyl) 2-chlorobenzoate?
(3-propoxycarbonylphenyl) 2-chlorobenzoate has a molecular weight of 318.76 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propoxycarbonylphenyl) 2-chlorobenzoate is sourced from PubChem (CID 17169617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).