3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene

C23H26O — CID 101446291

IUPAC3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCOc1cccc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)c1
InChIInChI=1S/C23H26O/c1-15(2)19-10-9-16(3)23-20(11-17(4)22(23)14-19)12-18-7-6-8-21(13-18)24-5/h6-11,13-15H,12H2,1-5H3
InChIKeyDQFGESHBVKBETQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP6.13
Rot. Bonds4

About 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene

3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene (PubChem CID 101446291) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
PubChem CID101446291
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCOc1cccc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)c1
InChIInChI=1S/C23H26O/c1-15(2)19-10-9-16(3)23-20(11-17(4)22(23)14-19)12-18-7-6-8-21(13-18)24-5/h6-11,13-15H,12H2,1-5H3
InChIKeyDQFGESHBVKBETQ-UHFFFAOYSA-N
XLogP6.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 102277012
4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 102075939
1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene
CID 178169906
2-(3-methoxyphenyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43625329
[3-[(2-methoxy-5-propan-2-ylphenyl)methyl]phenyl]methanamine
CID 116926185
N-[(3-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221152
(2R)-1-[2,5-dimethoxy-4-[(3-methoxyphenyl)methyl]phenyl]propan-2-amine;hydrochloride
CID 69398497
2,4-dimethoxy-1-[(3-methoxyphenyl)methyl]benzene
CID 173405518
cumene;ethane;1-ethyl-3-methoxybenzene
CID 171630693
1-methoxy-3-[(2-phenylphenyl)methyl]benzene
CID 150811208
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
CID 145045156
1-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)ethanamine
CID 61078688

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene (CID 101446291) is 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene is COc1cccc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The InChIKey is DQFGESHBVKBETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O/c1-15(2)19-10-9-16(3)23-20(11-17(4)22(23)14-19)12-18-7-6-8-21(13-18)24-5/h6-11,13-15H,12H2,1-5H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene has a molecular weight of 318.46 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene is sourced from PubChem (CID 101446291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).