2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole

C33H28N2O4 — CID 160810954

IUPAC2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole
SMILESCCc1nc2c(cc(O)c3ccccc32)o1.CCc1nc2c(cc(OCc3ccccc3)c3ccccc32)o1
InChIInChI=1S/C20H17NO2.C13H11NO2/c1-2-19-21-20-16-11-7-6-10-15(16)17(12-18(20)23-19)22-13-14-8-4-3-5-9-14;1-2-12-14-13-9-6-4-3-5-8(9)10(15)7-11(13)16-12/h3-12H,2,13H2,1H3;3-7,15H,2H2,1H3
InChIKeySEHQNBSZYRWLMP-UHFFFAOYSA-N
MW516.60 g/mol
LogP8.37
Rot. Bonds5

About 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole

2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole (PubChem CID 160810954) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole
PubChem CID160810954
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole
SMILESCCc1nc2c(cc(O)c3ccccc32)o1.CCc1nc2c(cc(OCc3ccccc3)c3ccccc32)o1
InChIInChI=1S/C20H17NO2.C13H11NO2/c1-2-19-21-20-16-11-7-6-10-15(16)17(12-18(20)23-19)22-13-14-8-4-3-5-9-14;1-2-12-14-13-9-6-4-3-5-8(9)10(15)7-11(13)16-12/h3-12H,2,13H2,1H3;3-7,15H,2H2,1H3
InChIKeySEHQNBSZYRWLMP-UHFFFAOYSA-N
XLogP8.37
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole with MolForge

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Related Compounds

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CID 10685346
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8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
5,8-bis(phenylmethoxy)naphthalen-2-ol
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3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
5-phenylmethoxynaphthalen-2-ol
CID 71348952
4-tert-butyl-2-phenylmethoxyphenol
CID 18795860
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carbonyl chloride
CID 126751272
5-hydroxy-2-phenyl-6,7-bis(phenylmethoxy)chromen-4-one;2-phenylchromen-4-one
CID 66878364

Frequently Asked Questions

What is the IUPAC name of 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole?
The IUPAC name of 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole (CID 160810954) is 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole.
What is the SMILES notation for 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole?
The canonical SMILES for 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole is CCc1nc2c(cc(O)c3ccccc32)o1.CCc1nc2c(cc(OCc3ccccc3)c3ccccc32)o1.
What is the InChIKey of 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole?
The InChIKey is SEHQNBSZYRWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2.C13H11NO2/c1-2-19-21-20-16-11-7-6-10-15(16)17(12-18(20)23-19)22-13-14-8-4-3-5-9-14;1-2-12-14-13-9-6-4-3-5-8(9)10(15)7-11(13)16-12/h3-12H,2,13H2,1H3;3-7,15H,2H2,1H3.
What are the key properties of 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole?
2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole has a molecular weight of 516.60 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole is sourced from PubChem (CID 160810954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).