4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid

C25H28O4 — CID 67894611

IUPAC4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(OCC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C25H28O4/c26-23(19-1-3-21(4-2-19)24(27)28)20-5-7-22(8-6-20)29-15-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18,23,26H,9-15H2,(H,27,28)
InChIKeyBWEWSSMEFJQYGW-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.06
Rot. Bonds6

About 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid

4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid (PubChem CID 67894611) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid
PubChem CID67894611
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(OCC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C25H28O4/c26-23(19-1-3-21(4-2-19)24(27)28)20-5-7-22(8-6-20)29-15-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18,23,26H,9-15H2,(H,27,28)
InChIKeyBWEWSSMEFJQYGW-UHFFFAOYSA-N
XLogP5.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
CID 54535599
2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid
CID 142738175
4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid
CID 24771373
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid
CID 67591658
tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate
CID 90017027
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
N-[2-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 2921835
4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
CID 67520649
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone
CID 147044257
N-(1-adamantylmethyl)-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 7795150

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid?
The IUPAC name of 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid (CID 67894611) is 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid is O=C(O)c1ccc(C(O)c2ccc(OCC34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid?
The InChIKey is BWEWSSMEFJQYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c26-23(19-1-3-21(4-2-19)24(27)28)20-5-7-22(8-6-20)29-15-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18,23,26H,9-15H2,(H,27,28).
What are the key properties of 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid?
4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-adamantylmethoxy)phenyl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 67894611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).