2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid

C29H35N3O4 — CID 10141159

IUPAC2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(-c3nc(C4CCCCC4)[nH]c3COC34CC5CC(CC(C5)C3)C4)nc2c1
InChIInChI=1S/C29H35N3O4/c33-25(34)12-17-6-7-24-22(11-17)31-28(36-24)26-23(30-27(32-26)21-4-2-1-3-5-21)16-35-29-13-18-8-19(14-29)10-20(9-18)15-29/h6-7,11,18-21H,1-5,8-10,12-16H2,(H,30,32)(H,33,34)
InChIKeyPLSMSIYCVISUGU-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.38
Rot. Bonds7

About 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid

2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 10141159) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid
PubChem CID10141159
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2oc(-c3nc(C4CCCCC4)[nH]c3COC34CC5CC(CC(C5)C3)C4)nc2c1
InChIInChI=1S/C29H35N3O4/c33-25(34)12-17-6-7-24-22(11-17)31-28(36-24)26-23(30-27(32-26)21-4-2-1-3-5-21)16-35-29-13-18-8-19(14-29)10-20(9-18)15-29/h6-7,11,18-21H,1-5,8-10,12-16H2,(H,30,32)(H,33,34)
InChIKeyPLSMSIYCVISUGU-UHFFFAOYSA-N
XLogP6.38
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid (CID 10141159) is 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid is O=C(O)Cc1ccc2oc(-c3nc(C4CCCCC4)[nH]c3COC34CC5CC(CC(C5)C3)C4)nc2c1.
What is the InChIKey of 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is PLSMSIYCVISUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c33-25(34)12-17-6-7-24-22(11-17)31-28(36-24)26-23(30-27(32-26)21-4-2-1-3-5-21)16-35-29-13-18-8-19(14-29)10-20(9-18)15-29/h6-7,11,18-21H,1-5,8-10,12-16H2,(H,30,32)(H,33,34).
What are the key properties of 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid?
2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 489.62 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 10141159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).