(4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C30H31NO2 — CID 101108870

IUPAC(4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCOc1cc2ccccc2c(C2=N[C@@H](C(C)C)CO2)c1-c1c(C)c(C)c2ccccc2c1C
InChIInChI=1S/C30H31NO2/c1-17(2)25-16-33-30(31-25)28-24-14-8-7-11-21(24)15-26(32-6)29(28)27-19(4)18(3)22-12-9-10-13-23(22)20(27)5/h7-15,17,25H,16H2,1-6H3/t25-/m1/s1
InChIKeyWHXWRESLFPTKEW-RUZDIDTESA-N
MW437.58 g/mol
LogP7.40
Rot. Bonds4

About (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 101108870) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID101108870
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name(4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCOc1cc2ccccc2c(C2=N[C@@H](C(C)C)CO2)c1-c1c(C)c(C)c2ccccc2c1C
InChIInChI=1S/C30H31NO2/c1-17(2)25-16-33-30(31-25)28-24-14-8-7-11-21(24)15-26(32-6)29(28)27-19(4)18(3)22-12-9-10-13-23(22)20(27)5/h7-15,17,25H,16H2,1-6H3/t25-/m1/s1
InChIKeyWHXWRESLFPTKEW-RUZDIDTESA-N
XLogP7.40
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 101108870) is (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is COc1cc2ccccc2c(C2=N[C@@H](C(C)C)CO2)c1-c1c(C)c(C)c2ccccc2c1C.
What is the InChIKey of (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is WHXWRESLFPTKEW-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31NO2/c1-17(2)25-16-33-30(31-25)28-24-14-8-7-11-21(24)15-26(32-6)29(28)27-19(4)18(3)22-12-9-10-13-23(22)20(27)5/h7-15,17,25H,16H2,1-6H3/t25-/m1/s1.
What are the key properties of (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 437.58 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3-methoxy-2-(1,3,4-trimethylnaphthalen-2-yl)naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101108870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).