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

C23H26O — CID 102277012

IUPAC3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCOc1ccc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)cc1
InChIInChI=1S/C23H26O/c1-15(2)19-9-6-16(3)23-20(12-17(4)22(23)14-19)13-18-7-10-21(24-5)11-8-18/h6-12,14-15H,13H2,1-5H3
InChIKeyDFEDNHXDSKVNGK-UHFFFAOYSA-N
MW318.46 g/mol
LogP6.13
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene (PubChem CID 102277012) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
PubChem CID102277012
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCOc1ccc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)cc1
InChIInChI=1S/C23H26O/c1-15(2)19-9-6-16(3)23-20(12-17(4)22(23)14-19)13-18-7-10-21(24-5)11-8-18/h6-12,14-15H,13H2,1-5H3
InChIKeyDFEDNHXDSKVNGK-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-[(3-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 101446291
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile
CID 102111796
4-[[4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 102075939
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
4-[(4-methoxy-2-methylphenyl)methyl]aniline
CID 90158561
(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one
CID 68583412
ethane;1-[(4-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 143200250
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
4-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,2-dimethylbenzene
CID 58598667
4-[(2-methoxy-5-propan-2-ylphenyl)methyl]-N-methylaniline
CID 116926089

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene (CID 102277012) is 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene is COc1ccc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The InChIKey is DFEDNHXDSKVNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O/c1-15(2)19-9-6-16(3)23-20(12-17(4)22(23)14-19)13-18-7-10-21(24-5)11-8-18/h6-12,14-15H,13H2,1-5H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
3-[(4-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-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene is sourced from PubChem (CID 102277012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).