1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene

C28H30O — CID 88645535

IUPAC1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene
SMILESC#CC(C)(c1ccc(C(C)C)cc1)C(C)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H30O/c1-6-28(5,25-17-15-24(16-18-25)21(2)3)22(4)19-23-11-10-14-27(20-23)29-26-12-8-7-9-13-26/h1,7-18,20-22H,19H2,2-5H3
InChIKeySHQWDGJEBNUNSW-UHFFFAOYSA-N
MW382.55 g/mol
LogP7.37
Rot. Bonds7

About 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene

1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene (PubChem CID 88645535) has the molecular formula C28H30O and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene
PubChem CID88645535
Molecular FormulaC28H30O
Molecular Weight382.55 g/mol
Exact Mass382.23
IUPAC Name1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene
SMILESC#CC(C)(c1ccc(C(C)C)cc1)C(C)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H30O/c1-6-28(5,25-17-15-24(16-18-25)21(2)3)22(4)19-23-11-10-14-27(20-23)29-26-12-8-7-9-13-26/h1,7-18,20-22H,19H2,2-5H3
InChIKeySHQWDGJEBNUNSW-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 150736964
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
4-[3-[3-(3,4-diethylphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-1,2-diethylbenzene
CID 150062998
1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene
CID 151736708
(2S)-N-methyl-1-[3-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 174662379
3-(4-ethoxyphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-ol
CID 68720967
4-[3-(2-aminopropyl)phenoxy]aniline
CID 116996628
2-(4-methylphenyl)-3-(3-phenoxyphenyl)propan-1-amine
CID 82160286
2-(3-methoxyphenyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43625329
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
[3-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63943480

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene (CID 88645535) is 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene is C#CC(C)(c1ccc(C(C)C)cc1)C(C)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene?
The InChIKey is SHQWDGJEBNUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O/c1-6-28(5,25-17-15-24(16-18-25)21(2)3)22(4)19-23-11-10-14-27(20-23)29-26-12-8-7-9-13-26/h1,7-18,20-22H,19H2,2-5H3.
What are the key properties of 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene?
1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene has a molecular weight of 382.55 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethyl-5-(3-phenoxyphenyl)pent-1-yn-3-yl]-4-propan-2-ylbenzene is sourced from PubChem (CID 88645535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).