4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid

C27H27NO4 — CID 24949107

IUPAC4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H27NO4/c1-31-24-7-6-21(11-22(24)27-13-16-8-17(14-27)10-18(9-16)15-27)25-12-23(28-32-25)19-2-4-20(5-3-19)26(29)30/h2-7,11-12,16-18H,8-10,13-15H2,1H3,(H,29,30)
InChIKeyVWPFZRPYWJONSA-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.18
Rot. Bonds5

About 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid

4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid (PubChem CID 24949107) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
PubChem CID24949107
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H27NO4/c1-31-24-7-6-21(11-22(24)27-13-16-8-17(14-27)10-18(9-16)15-27)25-12-23(28-32-25)19-2-4-20(5-3-19)26(29)30/h2-7,11-12,16-18H,8-10,13-15H2,1H3,(H,29,30)
InChIKeyVWPFZRPYWJONSA-UHFFFAOYSA-N
XLogP6.18
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 66755533
CID 66755533
3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid
CID 67645530
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid
CID 141493663
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 126729098
5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid
CID 19068264
4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid
CID 101356326
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
CID 177352938
3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid
CID 67598085
4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 58428392

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid (CID 24949107) is 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid is COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is VWPFZRPYWJONSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-31-24-7-6-21(11-22(24)27-13-16-8-17(14-27)10-18(9-16)15-27)25-12-23(28-32-25)19-2-4-20(5-3-19)26(29)30/h2-7,11-12,16-18H,8-10,13-15H2,1H3,(H,29,30).
What are the key properties of 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid?
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 24949107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).