5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C27H26N4O2 — CID 22009747

IUPAC5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESCc1oc(-c2ccc3ccccc3c2)nc1COc1ccc(CCCCn2cncn2)cc1
InChIInChI=1S/C27H26N4O2/c1-20-26(30-27(33-20)24-12-11-22-7-2-3-8-23(22)16-24)17-32-25-13-9-21(10-14-25)6-4-5-15-31-19-28-18-29-31/h2-3,7-14,16,18-19H,4-6,15,17H2,1H3
InChIKeyHSNYWZQXPGKABU-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.00
Rot. Bonds9

About 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 22009747) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID22009747
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESCc1oc(-c2ccc3ccccc3c2)nc1COc1ccc(CCCCn2cncn2)cc1
InChIInChI=1S/C27H26N4O2/c1-20-26(30-27(33-20)24-12-11-22-7-2-3-8-23(22)16-24)17-32-25-13-9-21(10-14-25)6-4-5-15-31-19-28-18-29-31/h2-3,7-14,16,18-19H,4-6,15,17H2,1H3
InChIKeyHSNYWZQXPGKABU-UHFFFAOYSA-N
XLogP6.00
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole
CID 22009834
5-methyl-2-phenyl-4-[[4-[5-(2H-tetrazol-5-yl)pentyl]phenoxy]methyl]-1,3-oxazole
CID 11761244
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 23024979
2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid
CID 70123059
5-[2-[4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1,3-oxazolidine-2,4-dione
CID 18543979
2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 22344648
5-methyl-2-(4-methylsulfanylphenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazole
CID 56748791
4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-(2-phenylethyl)benzamide
CID 20916598
methyl 3-[4-[[4-(hydroxymethyl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 23076400
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
5-[2-[4-methoxy-3-[(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-1,3-oxazolidine-2,4-dione
CID 139722417

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 22009747) is 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is Cc1oc(-c2ccc3ccccc3c2)nc1COc1ccc(CCCCn2cncn2)cc1.
What is the InChIKey of 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is HSNYWZQXPGKABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-20-26(30-27(33-20)24-12-11-22-7-2-3-8-23(22)16-24)17-32-25-13-9-21(10-14-25)6-4-5-15-31-19-28-18-29-31/h2-3,7-14,16,18-19H,4-6,15,17H2,1H3.
What are the key properties of 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 438.53 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-naphthalen-2-yl-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 22009747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).