4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid

C18H16O8 — CID 2311273

IUPAC4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O8/c19-15(20)11-1-5-13(6-2-11)25-17-18(24-10-9-23-17)26-14-7-3-12(4-8-14)16(21)22/h1-8,17-18H,9-10H2,(H,19,20)(H,21,22)/t17-,18-/m0/s1
InChIKeySZXYEHVLWAFWJJ-ROUUACIJSA-N
MW360.32 g/mol
LogP2.24
Rot. Bonds6

About 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid

4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid (PubChem CID 2311273) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid
PubChem CID2311273
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O8/c19-15(20)11-1-5-13(6-2-11)25-17-18(24-10-9-23-17)26-14-7-3-12(4-8-14)16(21)22/h1-8,17-18H,9-10H2,(H,19,20)(H,21,22)/t17-,18-/m0/s1
InChIKeySZXYEHVLWAFWJJ-ROUUACIJSA-N
XLogP2.24
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(oxan-2-yloxy)benzoic acid
CID 11183645
butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate
CID 25358013
2,3-bis(4-tert-butylphenoxy)-1,4-dioxane
CID 3315925
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
2,3-bis(4-methoxyphenoxy)-1,4-dioxane
CID 13494254
(2R,3R)-2,3-bis(4-fluorophenoxy)-1,4-dioxane
CID 2331556
2,3-bis(4-fluorophenoxy)-1,4-dioxane
CID 3320956
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
terephthalic acid;dihydrofluoride
CID 70485309
4-phosphanyloxybenzoic acid
CID 59660293
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[[(2R,3S)-3-[4-[[(Z)-(4-chlorophenyl)methylideneamino]carbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide
CID 99663730

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid?
The IUPAC name of 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid (CID 2311273) is 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid is O=C(O)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid?
The InChIKey is SZXYEHVLWAFWJJ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H16O8/c19-15(20)11-1-5-13(6-2-11)25-17-18(24-10-9-23-17)26-14-7-3-12(4-8-14)16(21)22/h1-8,17-18H,9-10H2,(H,19,20)(H,21,22)/t17-,18-/m0/s1.
What are the key properties of 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid?
4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid has a molecular weight of 360.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid is sourced from PubChem (CID 2311273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).