[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone

C44H46O4 — CID 134502787

IUPAC[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
SMILESCCC(C)(CC)Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C(=O)c5ccc(C(C)(CC)CC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H46O4/c1-7-43(5,8-2)37-23-15-35(16-24-37)41(45)33-11-13-34(14-12-33)42(46)36-21-27-39(28-22-36)47-38-25-17-31(18-26-38)32-19-29-40(30-20-32)48-44(6,9-3)10-4/h11-30H,7-10H2,1-6H3
InChIKeyOIFZNJHGUJPJEZ-UHFFFAOYSA-N
MW638.85 g/mol
LogP11.64
Rot. Bonds14

About [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone

[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone (PubChem CID 134502787) has the molecular formula C44H46O4 and a molecular weight of 638.85 g/mol. Its IUPAC name is [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
PubChem CID134502787
Molecular FormulaC44H46O4
Molecular Weight638.85 g/mol
Exact Mass638.34
IUPAC Name[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
SMILESCCC(C)(CC)Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C(=O)c5ccc(C(C)(CC)CC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H46O4/c1-7-43(5,8-2)37-23-15-35(16-24-37)41(45)33-11-13-34(14-12-33)42(46)36-21-27-39(28-22-36)47-38-25-17-31(18-26-38)32-19-29-40(30-20-32)48-44(6,9-3)10-4/h11-30H,7-10H2,1-6H3
InChIKeyOIFZNJHGUJPJEZ-UHFFFAOYSA-N
XLogP11.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 89201492
(4-tert-butylphenyl)-[4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenoxy]benzoyl]phenyl]methanone
CID 162436505
(4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 137394987
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71010269
1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
CID 89201483
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
CID 134502793
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate
CID 153361597
[4-[4-[2-[4-[4-[4-[2-(4-benzoylphenoxy)propan-2-yl]phenoxy]benzoyl]phenoxy]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 143546093

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
The IUPAC name of [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone (CID 134502787) is [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone.
What is the SMILES notation for [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
The canonical SMILES for [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone is CCC(C)(CC)Oc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C(=O)c5ccc(C(C)(CC)CC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
The InChIKey is OIFZNJHGUJPJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O4/c1-7-43(5,8-2)37-23-15-35(16-24-37)41(45)33-11-13-34(14-12-33)42(46)36-21-27-39(28-22-36)47-38-25-17-31(18-26-38)32-19-29-40(30-20-32)48-44(6,9-3)10-4/h11-30H,7-10H2,1-6H3.
What are the key properties of [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone has a molecular weight of 638.85 g/mol, XLogP of 11.64, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone is sourced from PubChem (CID 134502787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).