[4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone

C54H54N2O4 — CID 100946025

IUPAC[4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone
SMILESCC1(C2CCCCC2)CC(c2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)(C2CCCCC2)c2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc21
InChIInChI=1S/C54H54N2O4/c1-53(40-8-4-2-5-9-40)35-54(41-10-6-3-7-11-41,42-19-12-36(13-20-42)51(57)37-14-25-45(26-15-37)59-47-29-21-43(55)22-30-47)49-33-18-39(34-50(49)53)52(58)38-16-27-46(28-17-38)60-48-31-23-44(56)24-32-48/h12-34,40-41H,2-11,35,55-56H2,1H3
InChIKeySVHGKPKPOCFSEI-UHFFFAOYSA-N
MW795.04 g/mol
LogP13.01
Rot. Bonds11

About [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone

[4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone (PubChem CID 100946025) has the molecular formula C54H54N2O4 and a molecular weight of 795.04 g/mol. Its IUPAC name is [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone
PubChem CID100946025
Molecular FormulaC54H54N2O4
Molecular Weight795.04 g/mol
Exact Mass794.41
IUPAC Name[4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone
SMILESCC1(C2CCCCC2)CC(c2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)(C2CCCCC2)c2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc21
InChIInChI=1S/C54H54N2O4/c1-53(40-8-4-2-5-9-40)35-54(41-10-6-3-7-11-41,42-19-12-36(13-20-42)51(57)37-14-25-45(26-15-37)59-47-29-21-43(55)22-30-47)49-33-18-39(34-50(49)53)52(58)38-16-27-46(28-17-38)60-48-31-23-44(56)24-32-48/h12-34,40-41H,2-11,35,55-56H2,1H3
InChIKeySVHGKPKPOCFSEI-UHFFFAOYSA-N
XLogP13.01
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.04
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849
4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline
CID 69009031
methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate
CID 146325637
(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone
CID 59693453
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 138601617
[6-[4-(3-aminophenoxy)benzoyl]naphthalen-2-yl]-[4-(3-aminophenoxy)phenyl]methanone
CID 177406182
[5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-(4-methoxybenzoyl)phenyl]phenyl]-(4-methoxyphenyl)methanone
CID 154631055
bis[4-[4-(3,5-dimethylphenoxy)phenoxy]phenyl]methanone
CID 118474101
1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
CID 6454485
3-fluoro-N-hydroxy-4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzamide
CID 146325722
6-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]pyridine-3-carboxamide
CID 146325556

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone?
The IUPAC name of [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone (CID 100946025) is [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone.
What is the SMILES notation for [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone?
The canonical SMILES for [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone is CC1(C2CCCCC2)CC(c2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)(C2CCCCC2)c2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc21.
What is the InChIKey of [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone?
The InChIKey is SVHGKPKPOCFSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N2O4/c1-53(40-8-4-2-5-9-40)35-54(41-10-6-3-7-11-41,42-19-12-36(13-20-42)51(57)37-14-25-45(26-15-37)59-47-29-21-43(55)22-30-47)49-33-18-39(34-50(49)53)52(58)38-16-27-46(28-17-38)60-48-31-23-44(56)24-32-48/h12-34,40-41H,2-11,35,55-56H2,1H3.
What are the key properties of [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone?
[4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone has a molecular weight of 795.04 g/mol, XLogP of 13.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone is sourced from PubChem (CID 100946025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).