4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one

C24H18N2O4 — CID 90815989

IUPAC4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3c2oc(=O)[nH]c2O)c2ccccc12
InChIInChI=1S/C24H18N2O4/c1-25-20-11-12-21(18-7-3-2-6-17(18)20)29-15-9-10-16-14(13-15)5-4-8-19(16)22-23(27)26-24(28)30-22/h2-3,6-7,9-13,19,27H,4-5,8H2,(H,26,28)/t19-/m1/s1
InChIKeyAVMWUGYXHFENPL-LJQANCHMSA-N
MW398.42 g/mol
LogP5.64
Rot. Bonds3

About 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one

4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one (PubChem CID 90815989) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one
PubChem CID90815989
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3c2oc(=O)[nH]c2O)c2ccccc12
InChIInChI=1S/C24H18N2O4/c1-25-20-11-12-21(18-7-3-2-6-17(18)20)29-15-9-10-16-14(13-15)5-4-8-19(16)22-23(27)26-24(28)30-22/h2-3,6-7,9-13,19,27H,4-5,8H2,(H,26,28)/t19-/m1/s1
InChIKeyAVMWUGYXHFENPL-LJQANCHMSA-N
XLogP5.64
TPSA79.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one (CID 90815989) is 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one is [C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3c2oc(=O)[nH]c2O)c2ccccc12.
What is the InChIKey of 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one?
The InChIKey is AVMWUGYXHFENPL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-25-20-11-12-21(18-7-3-2-6-17(18)20)29-15-9-10-16-14(13-15)5-4-8-19(16)22-23(27)26-24(28)30-22/h2-3,6-7,9-13,19,27H,4-5,8H2,(H,26,28)/t19-/m1/s1.
What are the key properties of 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one?
4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one has a molecular weight of 398.42 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 90815989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).