3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide

C55H44N2O6 — CID 4955553

IUPAC3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(C2(c3ccc(NC(=O)c4cccc(OCCOc5ccccc5)c4)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C55H44N2O6/c58-53(39-13-11-19-47(37-39)62-35-33-60-45-15-3-1-4-16-45)56-43-29-25-41(26-30-43)55(51-23-9-7-21-49(51)50-22-8-10-24-52(50)55)42-27-31-44(32-28-42)57-54(59)40-14-12-20-48(38-40)63-36-34-61-46-17-5-2-6-18-46/h1-32,37-38H,33-36H2,(H,56,58)(H,57,59)
InChIKeyAFDONPFAXNTYRX-UHFFFAOYSA-N
MW828.96 g/mol
LogP11.47
Rot. Bonds16

About 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide

3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide (PubChem CID 4955553) has the molecular formula C55H44N2O6 and a molecular weight of 828.96 g/mol. Its IUPAC name is 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide
PubChem CID4955553
Molecular FormulaC55H44N2O6
Molecular Weight828.96 g/mol
Exact Mass828.32
IUPAC Name3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(C2(c3ccc(NC(=O)c4cccc(OCCOc5ccccc5)c4)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C55H44N2O6/c58-53(39-13-11-19-47(37-39)62-35-33-60-45-15-3-1-4-16-45)56-43-29-25-41(26-30-43)55(51-23-9-7-21-49(51)50-22-8-10-24-52(50)55)42-27-31-44(32-28-42)57-54(59)40-14-12-20-48(38-40)63-36-34-61-46-17-5-2-6-18-46/h1-32,37-38H,33-36H2,(H,56,58)(H,57,59)
InChIKeyAFDONPFAXNTYRX-UHFFFAOYSA-N
XLogP11.47
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.96
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
3-(3-methylbutoxy)-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4981775
3-(2-phenoxyethoxy)-N-(4-sulfamoylphenyl)benzamide
CID 4954916
N-(4-benzamidophenyl)-3-(2-ethoxyethoxy)benzamide
CID 17235482
N-[4-[methyl(phenyl)carbamoyl]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17230251
N-[3-(2-phenoxyethoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142503
N-(4-anilinophenyl)-3-propoxybenzamide
CID 4960017
N-(3-methylphenyl)-3-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 26164724
3-(2-ethoxyethoxy)-N-(4-phenoxyphenyl)benzamide
CID 17139540
N'-benzoyl-3-(2-phenoxyethoxy)benzohydrazide
CID 4955128

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide?
The IUPAC name of 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide (CID 4955553) is 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide.
What is the SMILES notation for 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide?
The canonical SMILES for 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide is O=C(Nc1ccc(C2(c3ccc(NC(=O)c4cccc(OCCOc5ccccc5)c4)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide?
The InChIKey is AFDONPFAXNTYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2O6/c58-53(39-13-11-19-47(37-39)62-35-33-60-45-15-3-1-4-16-45)56-43-29-25-41(26-30-43)55(51-23-9-7-21-49(51)50-22-8-10-24-52(50)55)42-27-31-44(32-28-42)57-54(59)40-14-12-20-48(38-40)63-36-34-61-46-17-5-2-6-18-46/h1-32,37-38H,33-36H2,(H,56,58)(H,57,59).
What are the key properties of 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide?
3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide has a molecular weight of 828.96 g/mol, XLogP of 11.47, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethoxy)-N-[4-[9-[4-[[3-(2-phenoxyethoxy)benzoyl]amino]phenyl]fluoren-9-yl]phenyl]benzamide is sourced from PubChem (CID 4955553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).