3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid

C17H16O4 — CID 174277093

IUPAC3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
SMILESCCc1ccc(OC(=O)c2cc(C)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H16O4/c1-3-12-4-6-15(7-5-12)21-17(20)14-9-11(2)8-13(10-14)16(18)19/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyHBLBQGOZKOATMB-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.47
Rot. Bonds4

About 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid

3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid (PubChem CID 174277093) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
PubChem CID174277093
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
SMILESCCc1ccc(OC(=O)c2cc(C)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H16O4/c1-3-12-4-6-15(7-5-12)21-17(20)14-9-11(2)8-13(10-14)16(18)19/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyHBLBQGOZKOATMB-UHFFFAOYSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
CID 58309030
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid?
The IUPAC name of 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid (CID 174277093) is 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid.
What is the SMILES notation for 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid?
The canonical SMILES for 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid is CCc1ccc(OC(=O)c2cc(C)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid?
The InChIKey is HBLBQGOZKOATMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-12-4-6-15(7-5-12)21-17(20)14-9-11(2)8-13(10-14)16(18)19/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid?
3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid is sourced from PubChem (CID 174277093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).