5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole

C32H30N2O4 — CID 71366890

IUPAC5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
SMILESCCCCOc1ccc2oc(-c3ccc(-c4nc5cc(OCCCC)ccc5o4)c4ccccc34)nc2c1
InChIInChI=1S/C32H30N2O4/c1-3-5-17-35-21-11-15-29-27(19-21)33-31(37-29)25-13-14-26(24-10-8-7-9-23(24)25)32-34-28-20-22(36-18-6-4-2)12-16-30(28)38-32/h7-16,19-20H,3-6,17-18H2,1-2H3
InChIKeyPSPQXZFKGLCOPX-UHFFFAOYSA-N
MW506.60 g/mol
LogP8.81
Rot. Bonds10

About 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole

5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 71366890) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
PubChem CID71366890
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
SMILESCCCCOc1ccc2oc(-c3ccc(-c4nc5cc(OCCCC)ccc5o4)c4ccccc34)nc2c1
InChIInChI=1S/C32H30N2O4/c1-3-5-17-35-21-11-15-29-27(19-21)33-31(37-29)25-13-14-26(24-10-8-7-9-23(24)25)32-34-28-20-22(36-18-6-4-2)12-16-30(28)38-32/h7-16,19-20H,3-6,17-18H2,1-2H3
InChIKeyPSPQXZFKGLCOPX-UHFFFAOYSA-N
XLogP8.81
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 58.81
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

2-(bromomethyl)-5-butoxy-1,3-benzoxazole
CID 89057547
2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 177420166
5-chloro-2-[2-fluoro-4-(4-pentoxyphenyl)phenyl]-1,3-benzoxazole
CID 122387575
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
2-(2-ethyl-4-methoxyphenyl)-5-methoxy-1,3-benzoxazole
CID 69363330
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
5-methoxy-2-(2-methylphenyl)-1,3-benzoxazole
CID 95910994
7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 118149901
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
3-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]propan-1-amine
CID 117098165
8-butoxy-1,4-dimethylphenoxazin-3-one
CID 90435284

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole (CID 71366890) is 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole is CCCCOc1ccc2oc(-c3ccc(-c4nc5cc(OCCCC)ccc5o4)c4ccccc34)nc2c1.
What is the InChIKey of 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
The InChIKey is PSPQXZFKGLCOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-3-5-17-35-21-11-15-29-27(19-21)33-31(37-29)25-13-14-26(24-10-8-7-9-23(24)25)32-34-28-20-22(36-18-6-4-2)12-16-30(28)38-32/h7-16,19-20H,3-6,17-18H2,1-2H3.
What are the key properties of 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 506.60 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 71366890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).