9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one

C24H31NO3 — CID 134259773

IUPAC9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one
SMILESCOc1ccc2c(c1)COCN(CCc1ccc(C(C)C)cc1)C(=O)C2(C)C
InChIInChI=1S/C24H31NO3/c1-17(2)19-8-6-18(7-9-19)12-13-25-16-28-15-20-14-21(27-5)10-11-22(20)24(3,4)23(25)26/h6-11,14,17H,12-13,15-16H2,1-5H3
InChIKeyMVGYEZDBNLLUBO-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.66
Rot. Bonds5

About 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one

9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one (PubChem CID 134259773) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one.

Molecular Properties

Compound Name9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one
PubChem CID134259773
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one
SMILESCOc1ccc2c(c1)COCN(CCc1ccc(C(C)C)cc1)C(=O)C2(C)C
InChIInChI=1S/C24H31NO3/c1-17(2)19-8-6-18(7-9-19)12-13-25-16-28-15-20-14-21(27-5)10-11-22(20)24(3,4)23(25)26/h6-11,14,17H,12-13,15-16H2,1-5H3
InChIKeyMVGYEZDBNLLUBO-UHFFFAOYSA-N
XLogP4.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one with MolForge

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Related Compounds

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1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
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1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
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4-methyl-1-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-amine
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3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
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3-[2-(4-methoxyphenyl)ethyl]-1,3-oxazinan-2-one
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9-methoxy-2-methyl-5,7-dihydro-[2]benzoxepino[5,4-c]pyridin-3-one
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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one?
The IUPAC name of 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one (CID 134259773) is 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one.
What is the SMILES notation for 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one?
The canonical SMILES for 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one is COc1ccc2c(c1)COCN(CCc1ccc(C(C)C)cc1)C(=O)C2(C)C.
What is the InChIKey of 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one?
The InChIKey is MVGYEZDBNLLUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-17(2)19-8-6-18(7-9-19)12-13-25-16-28-15-20-14-21(27-5)10-11-22(20)24(3,4)23(25)26/h6-11,14,17H,12-13,15-16H2,1-5H3.
What are the key properties of 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one?
9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one has a molecular weight of 381.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one is sourced from PubChem (CID 134259773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).