butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid

C28H34O4 — CID 158505754

IUPACbutan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
SMILESCCC(C)c1ccc(COc2ccc(C(=O)O)c(O)c2)cc1.CCC(C)c1ccccc1
InChIInChI=1S/C18H20O4.C10H14/c1-3-12(2)14-6-4-13(5-7-14)11-22-15-8-9-16(18(20)21)17(19)10-15;1-3-9(2)10-7-5-4-6-8-10/h4-10,12,19H,3,11H2,1-2H3,(H,20,21);4-9H,3H2,1-2H3
InChIKeyHKLGITWAIZELAU-UHFFFAOYSA-N
MW434.58 g/mol
LogP7.38
Rot. Bonds8

About butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid

butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid (PubChem CID 158505754) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Namebutan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
PubChem CID158505754
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Namebutan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
SMILESCCC(C)c1ccc(COc2ccc(C(=O)O)c(O)c2)cc1.CCC(C)c1ccccc1
InChIInChI=1S/C18H20O4.C10H14/c1-3-12(2)14-6-4-13(5-7-14)11-22-15-8-9-16(18(20)21)17(19)10-15;1-3-9(2)10-7-5-4-6-8-10/h4-10,12,19H,3,11H2,1-2H3,(H,20,21);4-9H,3H2,1-2H3
InChIKeyHKLGITWAIZELAU-UHFFFAOYSA-N
XLogP7.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
2-hydroxy-4-[[4-(3-hydroxyphenyl)phenyl]methoxy]benzoic acid
CID 10449655
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-phenylmethoxy-2-(1-trimethylsilylethyl)benzoic acid
CID 70159916
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
4-butan-2-yl-2-phenylmethoxyphenol
CID 58776827

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid?
The IUPAC name of butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid (CID 158505754) is butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid?
The canonical SMILES for butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid is CCC(C)c1ccc(COc2ccc(C(=O)O)c(O)c2)cc1.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid?
The InChIKey is HKLGITWAIZELAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4.C10H14/c1-3-12(2)14-6-4-13(5-7-14)11-22-15-8-9-16(18(20)21)17(19)10-15;1-3-9(2)10-7-5-4-6-8-10/h4-10,12,19H,3,11H2,1-2H3,(H,20,21);4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid?
butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid has a molecular weight of 434.58 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 158505754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).