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

C21H24O6 — CID 177382808

IUPAC2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid
SMILESCCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C21H24O6/c1-2-12-27-18-5-3-4-17(13-18)16-8-6-15(7-9-16)10-11-21(26,20(24)25)14-19(22)23/h3-9,13,26H,2,10-12,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyQFFCGHXRYTYHKP-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.37
Rot. Bonds10

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

2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid (PubChem CID 177382808) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid
PubChem CID177382808
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid
SMILESCCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C21H24O6/c1-2-12-27-18-5-3-4-17(13-18)16-8-6-15(7-9-16)10-11-21(26,20(24)25)14-19(22)23/h3-9,13,26H,2,10-12,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyQFFCGHXRYTYHKP-UHFFFAOYSA-N
XLogP3.37
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.37
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-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid
CID 177382807
1-(2-cyclopropylethyl)-4-(3-propoxyphenyl)benzene
CID 166443409
2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl 4-(3-pentoxyphenyl)benzoate
CID 134446759
3-[2-methyl-6-(3-propoxyphenyl)-3-pyridinyl]propanoic acid
CID 82453060
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
3-hydroxy-3-methyl-4-[(3-propoxybenzoyl)amino]butanoic acid
CID 66001127
5-(3-propoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 62919017
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
CID 131886062
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
CID 23552042
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid (CID 177382808) is 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid is CCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1.
What is the InChIKey of 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid?
The InChIKey is QFFCGHXRYTYHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-2-12-27-18-5-3-4-17(13-18)16-8-6-15(7-9-16)10-11-21(26,20(24)25)14-19(22)23/h3-9,13,26H,2,10-12,14H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid?
2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid has a molecular weight of 372.42 g/mol, XLogP of 3.37, 10 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-propoxyphenyl)phenyl]ethyl]butanedioic acid is sourced from PubChem (CID 177382808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).