4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid

C18H25ClO4 — CID 87703283

IUPAC4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1cc(Cl)c(CC)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C18H25ClO4/c1-5-12-13(9-7-8-11(3)4)16(17(20)21)14(10-15(12)19)18(22)23-6-2/h10-11H,5-9H2,1-4H3,(H,20,21)
InChIKeySZDGRAWECBJECW-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.76
Rot. Bonds8

About 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid

4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid (PubChem CID 87703283) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
PubChem CID87703283
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1cc(Cl)c(CC)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C18H25ClO4/c1-5-12-13(9-7-8-11(3)4)16(17(20)21)14(10-15(12)19)18(22)23-6-2/h10-11H,5-9H2,1-4H3,(H,20,21)
InChIKeySZDGRAWECBJECW-UHFFFAOYSA-N
XLogP4.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
The IUPAC name of 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid (CID 87703283) is 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid.
What is the SMILES notation for 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
The canonical SMILES for 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid is CCOC(=O)c1cc(Cl)c(CC)c(CCCC(C)C)c1C(=O)O.
What is the InChIKey of 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
The InChIKey is SZDGRAWECBJECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-5-12-13(9-7-8-11(3)4)16(17(20)21)14(10-15(12)19)18(22)23-6-2/h10-11H,5-9H2,1-4H3,(H,20,21).
What are the key properties of 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid has a molecular weight of 340.85 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid is sourced from PubChem (CID 87703283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).