(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C31H35NO3 — CID 174552918

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCN1CCOC(c2ccccc2)c2ccccc2C1.COc1ccc2cc([C@H](C)CO)ccc2c1
InChIInChI=1S/C17H19NO.C14H16O2/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h2-10,17H,11-13H2,1H3;3-8,10,15H,9H2,1-2H3/t;10-/m.1/s1
InChIKeySDKNFULRXWTFFG-RLGBJRSSSA-N
MW469.63 g/mol
LogP6.18
Rot. Bonds4

About (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 174552918) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID174552918
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCN1CCOC(c2ccccc2)c2ccccc2C1.COc1ccc2cc([C@H](C)CO)ccc2c1
InChIInChI=1S/C17H19NO.C14H16O2/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h2-10,17H,11-13H2,1H3;3-8,10,15H,9H2,1-2H3/t;10-/m.1/s1
InChIKeySDKNFULRXWTFFG-RLGBJRSSSA-N
XLogP6.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 174552918) is (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is CN1CCOC(c2ccccc2)c2ccccc2C1.COc1ccc2cc([C@H](C)CO)ccc2c1.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is SDKNFULRXWTFFG-RLGBJRSSSA-N. The full InChI is InChI=1S/C17H19NO.C14H16O2/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h2-10,17H,11-13H2,1H3;3-8,10,15H,9H2,1-2H3/t;10-/m.1/s1.
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 469.63 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 174552918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).