[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone

C59H64N2O3 — CID 71010269

IUPAC[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone
SMILESCCCCC(C)(CCC)c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Oc4ccc(C(=O)c5ccc(OC(C)(CC)CCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C59H64N2O3/c1-7-11-44-58(5,42-8-2)47-26-28-50(29-27-47)60(48-18-14-12-15-19-48)51-30-32-52(33-31-51)61(49-20-16-13-17-21-49)53-34-40-55(41-35-53)63-54-36-22-45(23-37-54)57(62)46-24-38-56(39-25-46)64-59(6,10-4)43-9-3/h12-41H,7-11,42-44H2,1-6H3
InChIKeyYUSXXJMIDCUFQA-UHFFFAOYSA-N
MW849.17 g/mol
LogP17.25
Rot. Bonds21

About [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone

[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone (PubChem CID 71010269) has the molecular formula C59H64N2O3 and a molecular weight of 849.17 g/mol. Its IUPAC name is [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone
PubChem CID71010269
Molecular FormulaC59H64N2O3
Molecular Weight849.17 g/mol
Exact Mass848.49
IUPAC Name[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone
SMILESCCCCC(C)(CCC)c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Oc4ccc(C(=O)c5ccc(OC(C)(CC)CCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C59H64N2O3/c1-7-11-44-58(5,42-8-2)47-26-28-50(29-27-47)60(48-18-14-12-15-19-48)51-30-32-52(33-31-51)61(49-20-16-13-17-21-49)53-34-40-55(41-35-53)63-54-36-22-45(23-37-54)57(62)46-24-38-56(39-25-46)64-59(6,10-4)43-9-3/h12-41H,7-11,42-44H2,1-6H3
InChIKeyYUSXXJMIDCUFQA-UHFFFAOYSA-N
XLogP17.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.17
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone?
The IUPAC name of [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) is [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone.
What is the SMILES notation for [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone?
The canonical SMILES for [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone is CCCCC(C)(CCC)c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(Oc4ccc(C(=O)c5ccc(OC(C)(CC)CCC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone?
The InChIKey is YUSXXJMIDCUFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N2O3/c1-7-11-44-58(5,42-8-2)47-26-28-50(29-27-47)60(48-18-14-12-15-19-48)51-30-32-52(33-31-51)61(49-20-16-13-17-21-49)53-34-40-55(41-35-53)63-54-36-22-45(23-37-54)57(62)46-24-38-56(39-25-46)64-59(6,10-4)43-9-3/h12-41H,7-11,42-44H2,1-6H3.
What are the key properties of [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone?
[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone has a molecular weight of 849.17 g/mol, XLogP of 17.25, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone is sourced from PubChem (CID 71010269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).