2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid

C20H21FO5 — CID 178151345

IUPAC2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid
SMILESCc1ccc(C(Oc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)O)cc1F
InChIInChI=1S/C20H21FO5/c1-12-5-6-14(11-16(12)21)17(18(22)23)25-15-9-7-13(8-10-15)19(24)26-20(2,3)4/h5-11,17H,1-4H3,(H,22,23)
InChIKeyQYDGFQUAZJJISJ-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.29
Rot. Bonds5

About 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid

2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid (PubChem CID 178151345) has the molecular formula C20H21FO5 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid
PubChem CID178151345
Molecular FormulaC20H21FO5
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid
SMILESCc1ccc(C(Oc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)O)cc1F
InChIInChI=1S/C20H21FO5/c1-12-5-6-14(11-16(12)21)17(18(22)23)25-15-9-7-13(8-10-15)19(24)26-20(2,3)4/h5-11,17H,1-4H3,(H,22,23)
InChIKeyQYDGFQUAZJJISJ-UHFFFAOYSA-N
XLogP4.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sofalcone
CID 5282219
2-Hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
CID 86266
4,4'-Dimethoxybenzoin
CID 95415
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
Lifibrol
CID 57112
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906
(p-Acetylphenoxy)acetic acid
CID 74655
4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
4-(Dodecyloxy)benzoic acid
CID 75330
2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate
CID 14704104
Benzoic acid, 4-methoxy-, carboxymethyl ester
CID 193458
5-[(4-Sec-butylphenoxy)methyl]-2-furoic acid
CID 580500

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid (CID 178151345) is 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid is Cc1ccc(C(Oc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid?
The InChIKey is QYDGFQUAZJJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO5/c1-12-5-6-14(11-16(12)21)17(18(22)23)25-15-9-7-13(8-10-15)19(24)26-20(2,3)4/h5-11,17H,1-4H3,(H,22,23).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid?
2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid has a molecular weight of 360.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]acetic acid is sourced from PubChem (CID 178151345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).