ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate

C15H21ClO3 — CID 82552792

IUPACethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate
SMILESCCCOc1c(C(=O)OCC)cc(Cl)cc1C(C)C
InChIInChI=1S/C15H21ClO3/c1-5-7-19-14-12(10(3)4)8-11(16)9-13(14)15(17)18-6-2/h8-10H,5-7H2,1-4H3
InChIKeyLKZLMEAKVZXEMG-UHFFFAOYSA-N
MW284.78 g/mol
LogP4.43
Rot. Bonds6

About ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate

ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate (PubChem CID 82552792) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate
PubChem CID82552792
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Nameethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate
SMILESCCCOc1c(C(=O)OCC)cc(Cl)cc1C(C)C
InChIInChI=1S/C15H21ClO3/c1-5-7-19-14-12(10(3)4)8-11(16)9-13(14)15(17)18-6-2/h8-10H,5-7H2,1-4H3
InChIKeyLKZLMEAKVZXEMG-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
CID 83958793
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
3-chloro-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-one
CID 82265933
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone
CID 83958798
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
1-(3,5-dichloro-2-propoxyphenyl)ethanone
CID 82267096
1-(3,5-dichloro-2-propoxyphenyl)ethanamine
CID 82267105
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate?
The IUPAC name of ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate (CID 82552792) is ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate?
The canonical SMILES for ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate is CCCOc1c(C(=O)OCC)cc(Cl)cc1C(C)C.
What is the InChIKey of ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate?
The InChIKey is LKZLMEAKVZXEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-5-7-19-14-12(10(3)4)8-11(16)9-13(14)15(17)18-6-2/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate?
ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate has a molecular weight of 284.78 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate is sourced from PubChem (CID 82552792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).