1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene

C28H34O2 — CID 21269835

IUPAC1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCCC(C)Oc1ccc(C(C)(C)CCCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C28H34O2/c1-5-22(2)29-26-18-16-24(17-19-26)28(3,4)20-10-12-23-11-9-15-27(21-23)30-25-13-7-6-8-14-25/h6-9,11,13-19,21-22H,5,10,12,20H2,1-4H3
InChIKeyCNWNFRZNAUURAU-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.96
Rot. Bonds10

About 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene

1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene (PubChem CID 21269835) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene.

Molecular Properties

Compound Name1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
PubChem CID21269835
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCCC(C)Oc1ccc(C(C)(C)CCCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C28H34O2/c1-5-22(2)29-26-18-16-24(17-19-26)28(3,4)20-10-12-23-11-9-15-27(21-23)30-25-13-7-6-8-14-25/h6-9,11,13-19,21-22H,5,10,12,20H2,1-4H3
InChIKeyCNWNFRZNAUURAU-UHFFFAOYSA-N
XLogP7.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269733
1-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
CID 21269669
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 21269700
1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636486
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636479
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The IUPAC name of 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene (CID 21269835) is 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene.
What is the SMILES notation for 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The canonical SMILES for 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene is CCC(C)Oc1ccc(C(C)(C)CCCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The InChIKey is CNWNFRZNAUURAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2/c1-5-22(2)29-26-18-16-24(17-19-26)28(3,4)20-10-12-23-11-9-15-27(21-23)30-25-13-7-6-8-14-25/h6-9,11,13-19,21-22H,5,10,12,20H2,1-4H3.
What are the key properties of 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene has a molecular weight of 402.58 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene is sourced from PubChem (CID 21269835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).