3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid

C20H22O4 — CID 91137704

IUPAC3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(C(=O)O)cccc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H22O4/c1-5-24-19(23)17-15(10-7-11-16(17)18(21)22)13-8-6-9-14(12-13)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,22)
InChIKeyKNOQVUPOVOXJEN-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.53
Rot. Bonds4

About 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid

3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid (PubChem CID 91137704) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
PubChem CID91137704
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(C(=O)O)cccc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H22O4/c1-5-24-19(23)17-15(10-7-11-16(17)18(21)22)13-8-6-9-14(12-13)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,22)
InChIKeyKNOQVUPOVOXJEN-UHFFFAOYSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-aminoazulene-1-carboxylate
CID 11458568
2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
CID 71098671
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate
CID 141439516
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
bis(5,5-dimethylheptyl) 3-phenylbenzene-1,2-dicarboxylate
CID 141439530
2-carbamoyl-3-phenylbenzoic acid;ethanamine
CID 175433924
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
1-tert-butyl-3-[2-(ethoxymethyl)phenyl]benzene
CID 164919122
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid (CID 91137704) is 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1c(C(=O)O)cccc1-c1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid?
The InChIKey is KNOQVUPOVOXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-5-24-19(23)17-15(10-7-11-16(17)18(21)22)13-8-6-9-14(12-13)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,22).
What are the key properties of 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid?
3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 91137704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).