3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid

C19H20O4 — CID 174324982

IUPAC3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid
SMILESCC(CCc1ccccc1)COC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H20O4/c1-14(10-11-15-6-3-2-4-7-15)13-23-19(22)17-9-5-8-16(12-17)18(20)21/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)
InChIKeyROEUICHMPSUDQP-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.81
Rot. Bonds7

About 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid

3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid (PubChem CID 174324982) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid
PubChem CID174324982
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid
SMILESCC(CCc1ccccc1)COC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H20O4/c1-14(10-11-15-6-3-2-4-7-15)13-23-19(22)17-9-5-8-16(12-17)18(20)21/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)
InChIKeyROEUICHMPSUDQP-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpentyl 3-(2-aminoethyl)benzoate
CID 103284182
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
3-[4-(5-amino-3-methylpentyl)phenyl]benzoic acid
CID 82542544
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid?
The IUPAC name of 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid (CID 174324982) is 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid.
What is the SMILES notation for 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid?
The canonical SMILES for 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid is CC(CCc1ccccc1)COC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid?
The InChIKey is ROEUICHMPSUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14(10-11-15-6-3-2-4-7-15)13-23-19(22)17-9-5-8-16(12-17)18(20)21/h2-9,12,14H,10-11,13H2,1H3,(H,20,21).
What are the key properties of 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid?
3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid is sourced from PubChem (CID 174324982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).