[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol

C41H37NO4 — CID 71172567

IUPAC[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(O)c5ccc(Oc6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H37NO4/c1-29-9-19-35(20-10-29)45-37-23-13-31(14-24-37)41(2,3)32-15-25-38(26-16-32)46-39-27-17-33(18-28-39)42-40(43)30-11-21-36(22-12-30)44-34-7-5-4-6-8-34/h4-28,40,42-43H,1-3H3
InChIKeyVONFTKMMYSDAGF-UHFFFAOYSA-N
MW607.75 g/mol
LogP10.80
Rot. Bonds11

About [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol

[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol (PubChem CID 71172567) has the molecular formula C41H37NO4 and a molecular weight of 607.75 g/mol. Its IUPAC name is [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol.

Molecular Properties

Compound Name[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol
PubChem CID71172567
Molecular FormulaC41H37NO4
Molecular Weight607.75 g/mol
Exact Mass607.27
IUPAC Name[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(O)c5ccc(Oc6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H37NO4/c1-29-9-19-35(20-10-29)45-37-23-13-31(14-24-37)41(2,3)32-15-25-38(26-16-32)46-39-27-17-33(18-28-39)42-40(43)30-11-21-36(22-12-30)44-34-7-5-4-6-8-34/h4-28,40,42-43H,1-3H3
InChIKeyVONFTKMMYSDAGF-UHFFFAOYSA-N
XLogP10.80
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol?
The IUPAC name of [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol (CID 71172567) is [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol.
What is the SMILES notation for [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol?
The canonical SMILES for [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol is Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(O)c5ccc(Oc6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol?
The InChIKey is VONFTKMMYSDAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37NO4/c1-29-9-19-35(20-10-29)45-37-23-13-31(14-24-37)41(2,3)32-15-25-38(26-16-32)46-39-27-17-33(18-28-39)42-40(43)30-11-21-36(22-12-30)44-34-7-5-4-6-8-34/h4-28,40,42-43H,1-3H3.
What are the key properties of [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol?
[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol has a molecular weight of 607.75 g/mol, XLogP of 10.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]anilino]-(4-phenoxyphenyl)methanol is sourced from PubChem (CID 71172567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).