2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid

C17H18O4 — CID 66969425

IUPAC2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid
SMILESCc1c(OC(C)C)cc(Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H18O4/c1-11(2)20-16-10-14(9-15(12(16)3)17(18)19)21-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,19)
InChIKeyXGLFCMBBYZWTRL-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.27
Rot. Bonds5

About 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid

2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid (PubChem CID 66969425) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid
PubChem CID66969425
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid
SMILESCc1c(OC(C)C)cc(Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H18O4/c1-11(2)20-16-10-14(9-15(12(16)3)17(18)19)21-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,19)
InChIKeyXGLFCMBBYZWTRL-UHFFFAOYSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
CID 66628962
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
propan-2-yl 2-amino-3-methyl-5-phenoxybenzoate
CID 63897464
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
4-phenoxy-3-propan-2-yloxybenzamide
CID 174415325
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 23090775
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
(3-phenoxyphenyl) 2-methylpropanoate
CID 175210389

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid?
The IUPAC name of 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid (CID 66969425) is 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid is Cc1c(OC(C)C)cc(Oc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid?
The InChIKey is XGLFCMBBYZWTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-11(2)20-16-10-14(9-15(12(16)3)17(18)19)21-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,19).
What are the key properties of 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid?
2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid has a molecular weight of 286.33 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 66969425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).