4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid

C19H22O5 — CID 70399630

IUPAC4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid
SMILESCO[C@H](C)[C@@H](COc1ccc(-c2ccc(C(=O)O)cc2)cc1)OC
InChIInChI=1S/C19H22O5/c1-13(22-2)18(23-3)12-24-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(20)21/h4-11,13,18H,12H2,1-3H3,(H,20,21)/t13-,18-/m1/s1
InChIKeyDXJAPQNHKJYDLP-FZKQIMNGSA-N
MW330.38 g/mol
LogP3.48
Rot. Bonds8

About 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid

4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid (PubChem CID 70399630) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid
PubChem CID70399630
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid
SMILESCO[C@H](C)[C@@H](COc1ccc(-c2ccc(C(=O)O)cc2)cc1)OC
InChIInChI=1S/C19H22O5/c1-13(22-2)18(23-3)12-24-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(20)21/h4-11,13,18H,12H2,1-3H3,(H,20,21)/t13-,18-/m1/s1
InChIKeyDXJAPQNHKJYDLP-FZKQIMNGSA-N
XLogP3.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
CID 54309665
4-(4-methoxycarbonyloxyphenyl)benzoic acid
CID 18328408
4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
CID 101004766
4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
CID 23511923
4-[4-[(2R,4R)-4-chloropentan-2-yl]oxyphenyl]benzoic acid
CID 139842101
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid (CID 70399630) is 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid is CO[C@H](C)[C@@H](COc1ccc(-c2ccc(C(=O)O)cc2)cc1)OC.
What is the InChIKey of 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid?
The InChIKey is DXJAPQNHKJYDLP-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H22O5/c1-13(22-2)18(23-3)12-24-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(20)21/h4-11,13,18H,12H2,1-3H3,(H,20,21)/t13-,18-/m1/s1.
What are the key properties of 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid?
4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid is sourced from PubChem (CID 70399630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).