[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate

C40H51NO5 — CID 4226385

IUPAC[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-28-38(46-39(43)31-22-15-14-16-23-31)37(29-42)41-40(44)45-30-36-34-26-20-18-24-32(34)33-25-19-21-27-35(33)36/h14-28,36-38,42H,2-13,29-30H2,1H3,(H,41,44)
InChIKeyPLYWOXBLBCCNJM-UHFFFAOYSA-N
MW625.85 g/mol
LogP9.37
Rot. Bonds20

About [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate

[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate (PubChem CID 4226385) has the molecular formula C40H51NO5 and a molecular weight of 625.85 g/mol. Its IUPAC name is [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate
PubChem CID4226385
Molecular FormulaC40H51NO5
Molecular Weight625.85 g/mol
Exact Mass625.38
IUPAC Name[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-28-38(46-39(43)31-22-15-14-16-23-31)37(29-42)41-40(44)45-30-36-34-26-20-18-24-32(34)33-25-19-21-27-35(33)36/h14-28,36-38,42H,2-13,29-30H2,1H3,(H,41,44)
InChIKeyPLYWOXBLBCCNJM-UHFFFAOYSA-N
XLogP9.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(E,2R,3R)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
CID 124545373
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 57359373
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 165402721
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 165402743
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155271432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
CID 90436229
(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide
CID 131729180
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 171467297

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate?
The IUPAC name of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate (CID 4226385) is [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate.
What is the SMILES notation for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate?
The canonical SMILES for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate is CCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate?
The InChIKey is PLYWOXBLBCCNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-28-38(46-39(43)31-22-15-14-16-23-31)37(29-42)41-40(44)45-30-36-34-26-20-18-24-32(34)33-25-19-21-27-35(33)36/h14-28,36-38,42H,2-13,29-30H2,1H3,(H,41,44).
What are the key properties of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate?
[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate has a molecular weight of 625.85 g/mol, XLogP of 9.37, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 4226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).