methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate

C14H19ClO4 — CID 83952664

IUPACmethyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OC)cc(Cl)c1OCC(C)C
InChIInChI=1S/C14H19ClO4/c1-5-18-12-7-10(14(16)17-4)6-11(15)13(12)19-8-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyXDULATCJOXKQET-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate

methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 83952664) has the molecular formula C14H19ClO4 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID83952664
Molecular FormulaC14H19ClO4
Molecular Weight286.76 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OC)cc(Cl)c1OCC(C)C
InChIInChI=1S/C14H19ClO4/c1-5-18-12-7-10(14(16)17-4)6-11(15)13(12)19-8-9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyXDULATCJOXKQET-UHFFFAOYSA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810879
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 42373924
3-chloro-5-methoxy-N-methyl-4-(2-methylpropoxy)-N-(2-methylpropyl)benzamide
CID 134058516
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
3-chloro-4,5-diethoxybenzoate
CID 7326781
2-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]acetate
CID 7994307
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate (CID 83952664) is methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)OC)cc(Cl)c1OCC(C)C.
What is the InChIKey of methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is XDULATCJOXKQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-5-18-12-7-10(14(16)17-4)6-11(15)13(12)19-8-9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate?
methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 286.76 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 83952664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).