[1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate

C51H64N2O11 — CID 138631185

IUPAC[1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC(COCC1(CC)COC1)COc1ccc(C2(c3ccc(OCC(COCC4(CC)COC4)OC(=O)NCCO)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C51H64N2O11/c1-4-7-24-52-47(55)63-41(27-57-31-49(5-2)33-59-34-49)29-61-39-20-16-37(17-21-39)51(45-14-10-8-12-43(45)44-13-9-11-15-46(44)51)38-18-22-40(23-19-38)62-30-42(64-48(56)53-25-26-54)28-58-32-50(6-3)35-60-36-50/h8-23,41-42,54H,4-7,24-36H2,1-3H3,(H,52,55)(H,53,56)
InChIKeyOCDCEZDXWHMJHZ-UHFFFAOYSA-N
MW881.08 g/mol
LogP7.68
Rot. Bonds25

About [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate

[1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate (PubChem CID 138631185) has the molecular formula C51H64N2O11 and a molecular weight of 881.08 g/mol. Its IUPAC name is [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate.

Molecular Properties

Compound Name[1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate
PubChem CID138631185
Molecular FormulaC51H64N2O11
Molecular Weight881.08 g/mol
Exact Mass880.45
IUPAC Name[1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate
SMILESCCCCNC(=O)OC(COCC1(CC)COC1)COc1ccc(C2(c3ccc(OCC(COCC4(CC)COC4)OC(=O)NCCO)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C51H64N2O11/c1-4-7-24-52-47(55)63-41(27-57-31-49(5-2)33-59-34-49)29-61-39-20-16-37(17-21-39)51(45-14-10-8-12-43(45)44-13-9-11-15-46(44)51)38-18-22-40(23-19-38)62-30-42(64-48(56)53-25-26-54)28-58-32-50(6-3)35-60-36-50/h8-23,41-42,54H,4-7,24-36H2,1-3H3,(H,52,55)(H,53,56)
InChIKeyOCDCEZDXWHMJHZ-UHFFFAOYSA-N
XLogP7.68
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.08
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate?
The IUPAC name of [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate (CID 138631185) is [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate.
What is the SMILES notation for [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate?
The canonical SMILES for [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate is CCCCNC(=O)OC(COCC1(CC)COC1)COc1ccc(C2(c3ccc(OCC(COCC4(CC)COC4)OC(=O)NCCO)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate?
The InChIKey is OCDCEZDXWHMJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N2O11/c1-4-7-24-52-47(55)63-41(27-57-31-49(5-2)33-59-34-49)29-61-39-20-16-37(17-21-39)51(45-14-10-8-12-43(45)44-13-9-11-15-46(44)51)38-18-22-40(23-19-38)62-30-42(64-48(56)53-25-26-54)28-58-32-50(6-3)35-60-36-50/h8-23,41-42,54H,4-7,24-36H2,1-3H3,(H,52,55)(H,53,56).
What are the key properties of [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate?
[1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate has a molecular weight of 881.08 g/mol, XLogP of 7.68, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate is sourced from PubChem (CID 138631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).