3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane

C24H26O4 — CID 162130396

IUPAC3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane
SMILESC.Cc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2CO)c1
InChIInChI=1S/C23H22O4.CH4/c1-15-3-2-4-16(11-15)22-8-5-17(12-19(22)14-24)21-9-7-20(25)13-18(21)6-10-23(26)27;/h2-5,7-9,11-13,24-25H,6,10,14H2,1H3,(H,26,27);1H4
InChIKeyZIOWIDZQVYWPAJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.18
Rot. Bonds6

About 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane

3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane (PubChem CID 162130396) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane.

Molecular Properties

Compound Name3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane
PubChem CID162130396
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane
SMILESC.Cc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2CO)c1
InChIInChI=1S/C23H22O4.CH4/c1-15-3-2-4-16(11-15)22-8-5-17(12-19(22)14-24)21-9-7-20(25)13-18(21)6-10-23(26)27;/h2-5,7-9,11-13,24-25H,6,10,14H2,1H3,(H,26,27);1H4
InChIKeyZIOWIDZQVYWPAJ-UHFFFAOYSA-N
XLogP5.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methane;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid
CID 162205972
CID 159681351
CID 159681351
3-[2-(3-hydroxyphenyl)-5-(4-methylthiophen-3-yl)phenyl]propanamide
CID 134229810
3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide
CID 159268536
3-[2-(3-methylphenyl)phenyl]propanamide
CID 155236567
3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methylphenyl]propanoic acid
CID 118198119
3-[3-(2-hydroxy-5-methylphenyl)phenyl]propanoic acid
CID 68870156
3-[5-[5-hydroxy-2-(4-methylphenyl)phenyl]-3,3-dimethoxypentyl]-4-(4-methylphenyl)phenol
CID 134510323
3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid
CID 82390426
ethyl 3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoate
CID 52918587
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173
3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
CID 67664882

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane?
The IUPAC name of 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane (CID 162130396) is 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane.
What is the SMILES notation for 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane?
The canonical SMILES for 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane is C.Cc1cccc(-c2ccc(-c3ccc(O)cc3CCC(=O)O)cc2CO)c1.
What is the InChIKey of 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane?
The InChIKey is ZIOWIDZQVYWPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4.CH4/c1-15-3-2-4-16(11-15)22-8-5-17(12-19(22)14-24)21-9-7-20(25)13-18(21)6-10-23(26)27;/h2-5,7-9,11-13,24-25H,6,10,14H2,1H3,(H,26,27);1H4.
What are the key properties of 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane?
3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane has a molecular weight of 378.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane is sourced from PubChem (CID 162130396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).