[4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone

C33H35NO3 — CID 130400556

IUPAC[4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone
SMILESCCC(C)(C)Oc1cccc(Nc2cccc(Oc3ccc(C(=O)c4ccc(C(C)C)cc4)cc3)c2)c1
InChIInChI=1S/C33H35NO3/c1-6-33(4,5)37-31-12-8-10-28(22-31)34-27-9-7-11-30(21-27)36-29-19-17-26(18-20-29)32(35)25-15-13-24(14-16-25)23(2)3/h7-23,34H,6H2,1-5H3
InChIKeyRGSMJWWUYQSLEF-UHFFFAOYSA-N
MW493.65 g/mol
LogP9.14
Rot. Bonds10

About [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone

[4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone (PubChem CID 130400556) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone
PubChem CID130400556
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name[4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone
SMILESCCC(C)(C)Oc1cccc(Nc2cccc(Oc3ccc(C(=O)c4ccc(C(C)C)cc4)cc3)c2)c1
InChIInChI=1S/C33H35NO3/c1-6-33(4,5)37-31-12-8-10-28(22-31)34-27-9-7-11-30(21-27)36-29-19-17-26(18-20-29)32(35)25-15-13-24(14-16-25)23(2)3/h7-23,34H,6H2,1-5H3
InChIKeyRGSMJWWUYQSLEF-UHFFFAOYSA-N
XLogP9.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone (CID 130400556) is [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone is CCC(C)(C)Oc1cccc(Nc2cccc(Oc3ccc(C(=O)c4ccc(C(C)C)cc4)cc3)c2)c1.
What is the InChIKey of [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is RGSMJWWUYQSLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3/c1-6-33(4,5)37-31-12-8-10-28(22-31)34-27-9-7-11-30(21-27)36-29-19-17-26(18-20-29)32(35)25-15-13-24(14-16-25)23(2)3/h7-23,34H,6H2,1-5H3.
What are the key properties of [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone?
[4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 493.65 g/mol, XLogP of 9.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-(2-methylbutan-2-yloxy)anilino]phenoxy]phenyl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 130400556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).