propan-2-yl 5-chloro-2,3,4-triethoxybenzoate

C16H23ClO5 — CID 96709827

IUPACpropan-2-yl 5-chloro-2,3,4-triethoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OC(C)C)c(OCC)c1OCC
InChIInChI=1S/C16H23ClO5/c1-6-19-13-11(16(18)22-10(4)5)9-12(17)14(20-7-2)15(13)21-8-3/h9-10H,6-8H2,1-5H3
InChIKeyBSGHTJXQSKKBED-UHFFFAOYSA-N
MW330.81 g/mol
LogP4.10
Rot. Bonds8

About propan-2-yl 5-chloro-2,3,4-triethoxybenzoate

propan-2-yl 5-chloro-2,3,4-triethoxybenzoate (PubChem CID 96709827) has the molecular formula C16H23ClO5 and a molecular weight of 330.81 g/mol. Its IUPAC name is propan-2-yl 5-chloro-2,3,4-triethoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-2,3,4-triethoxybenzoate
PubChem CID96709827
Molecular FormulaC16H23ClO5
Molecular Weight330.81 g/mol
Exact Mass330.12
IUPAC Namepropan-2-yl 5-chloro-2,3,4-triethoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OC(C)C)c(OCC)c1OCC
InChIInChI=1S/C16H23ClO5/c1-6-19-13-11(16(18)22-10(4)5)9-12(17)14(20-7-2)15(13)21-8-3/h9-10H,6-8H2,1-5H3
InChIKeyBSGHTJXQSKKBED-UHFFFAOYSA-N
XLogP4.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
propan-2-yl 3,5-dichloro-4-ethoxybenzoate
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propan-2-yl N-(3-chloro-4-ethoxy-5-ethylphenyl)carbamate
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propan-2-yl 4-chloro-6-methylpyridine-3-carboxylate
CID 68730324
1-[5-chloro-2-ethoxy-3-(hydroxyamino)-4-methylphenyl]ethanone
CID 145307696
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
propan-2-yl 5-chloro-4-methyl-2-propan-2-yloxybenzoate
CID 82553210
methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
CID 10587144
propan-2-yl N-[3-chloro-4-ethoxy-5-(methoxymethyl)phenyl]-N-hydroxycarbamate
CID 15593134

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-2,3,4-triethoxybenzoate?
The IUPAC name of propan-2-yl 5-chloro-2,3,4-triethoxybenzoate (CID 96709827) is propan-2-yl 5-chloro-2,3,4-triethoxybenzoate.
What is the SMILES notation for propan-2-yl 5-chloro-2,3,4-triethoxybenzoate?
The canonical SMILES for propan-2-yl 5-chloro-2,3,4-triethoxybenzoate is CCOc1c(Cl)cc(C(=O)OC(C)C)c(OCC)c1OCC.
What is the InChIKey of propan-2-yl 5-chloro-2,3,4-triethoxybenzoate?
The InChIKey is BSGHTJXQSKKBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO5/c1-6-19-13-11(16(18)22-10(4)5)9-12(17)14(20-7-2)15(13)21-8-3/h9-10H,6-8H2,1-5H3.
What are the key properties of propan-2-yl 5-chloro-2,3,4-triethoxybenzoate?
propan-2-yl 5-chloro-2,3,4-triethoxybenzoate has a molecular weight of 330.81 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-2,3,4-triethoxybenzoate is sourced from PubChem (CID 96709827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).