3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid

C22H26O4 — CID 156541522

IUPAC3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H26O4/c1-21(2,3)26-20(25)22(4,5)14-15-8-6-9-16(12-15)17-10-7-11-18(13-17)19(23)24/h6-13H,14H2,1-5H3,(H,23,24)
InChIKeyUGGVVPGGTDCWSH-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.96
Rot. Bonds5

About 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid

3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid (PubChem CID 156541522) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
PubChem CID156541522
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H26O4/c1-21(2,3)26-20(25)22(4,5)14-15-8-6-9-16(12-15)17-10-7-11-18(13-17)19(23)24/h6-13H,14H2,1-5H3,(H,23,24)
InChIKeyUGGVVPGGTDCWSH-UHFFFAOYSA-N
XLogP4.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate
CID 156551901
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801421
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate
CID 71723785
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
tert-butyl azulene-5-carboxylate
CID 67371592
3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
CID 70665521
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
3-(4-butylphenyl)benzoic acid
CID 2757303
3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid (CID 156541522) is 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid is CC(C)(C)OC(=O)C(C)(C)Cc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid?
The InChIKey is UGGVVPGGTDCWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-21(2,3)26-20(25)22(4,5)14-15-8-6-9-16(12-15)17-10-7-11-18(13-17)19(23)24/h6-13H,14H2,1-5H3,(H,23,24).
What are the key properties of 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid?
3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid is sourced from PubChem (CID 156541522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).