2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid

C21H24O6 — CID 177382807

IUPAC2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid
SMILESCC(C)Oc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C21H24O6/c1-14(2)27-18-5-3-4-17(12-18)16-8-6-15(7-9-16)10-11-21(26,20(24)25)13-19(22)23/h3-9,12,14,26H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGLECNDWBPJKEHJ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.36
Rot. Bonds9

About 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid

2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid (PubChem CID 177382807) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid
PubChem CID177382807
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid
SMILESCC(C)Oc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C21H24O6/c1-14(2)27-18-5-3-4-17(12-18)16-8-6-15(7-9-16)10-11-21(26,20(24)25)13-19(22)23/h3-9,12,14,26H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGLECNDWBPJKEHJ-UHFFFAOYSA-N
XLogP3.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid
CID 177382806
2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid
CID 177382808
3,3-dimethyl-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 62930718
4-(3-propan-2-yloxyphenyl)benzenethiol
CID 91656133
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
CID 131886062
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
N-[(1S)-1-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]acetamide
CID 126448959
3-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]propanoic acid
CID 119252327
2-fluoro-4-(3-propan-2-yloxyphenyl)phenol
CID 83130174
2-[4-(3-methoxyphenyl)phenyl]ethanol
CID 2759703
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid (CID 177382807) is 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid is CC(C)Oc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1.
What is the InChIKey of 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid?
The InChIKey is GLECNDWBPJKEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-14(2)27-18-5-3-4-17(12-18)16-8-6-15(7-9-16)10-11-21(26,20(24)25)13-19(22)23/h3-9,12,14,26H,10-11,13H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid?
2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid has a molecular weight of 372.42 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid is sourced from PubChem (CID 177382807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).