4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene

C21H21NO — CID 174610668

IUPAC4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.C1=NCCO1
InChIInChI=1S/C18H16.C3H5NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-3-4-1/h1,3-5,7-9,11H,2,6,10,12H2;3H,1-2H2
InChIKeyWPJWWNGNLMXXPD-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.93
Rot. Bonds

About 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene

4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene (PubChem CID 174610668) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene
PubChem CID174610668
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.C1=NCCO1
InChIInChI=1S/C18H16.C3H5NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-3-4-1/h1,3-5,7-9,11H,2,6,10,12H2;3H,1-2H2
InChIKeyWPJWWNGNLMXXPD-UHFFFAOYSA-N
XLogP4.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-hydroxynaphthalene-2-carboxylic acid;1,2,11,12-tetrahydrochrysene
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benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene
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1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
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1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde
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8-methylsulfanyl-1,2,11,12-tetrahydrochrysene
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7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435742

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene?
The IUPAC name of 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene (CID 174610668) is 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene?
The canonical SMILES for 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene is C1=CC2=C(CC1)CCc1c2ccc2ccccc12.C1=NCCO1.
What is the InChIKey of 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene?
The InChIKey is WPJWWNGNLMXXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C3H5NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-3-4-1/h1,3-5,7-9,11H,2,6,10,12H2;3H,1-2H2.
What are the key properties of 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene?
4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene has a molecular weight of 303.41 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174610668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).