2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid

C31H34N2O5 — CID 87384800

IUPAC2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid
SMILESCCC(c1ccc(C(=O)NOC2CCCCO2)cc1)N(CCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H34N2O5/c1-2-28(21-14-16-22(17-15-21)30(34)32-38-29-13-7-8-20-37-29)33(31(35)36)19-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-12,14-17,27-29H,2,7-8,13,18-20H2,1H3,(H,32,34)(H,35,36)
InChIKeyAFGBZIXCHAHBKG-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.51
Rot. Bonds9

About 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid

2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid (PubChem CID 87384800) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid
PubChem CID87384800
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid
SMILESCCC(c1ccc(C(=O)NOC2CCCCO2)cc1)N(CCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H34N2O5/c1-2-28(21-14-16-22(17-15-21)30(34)32-38-29-13-7-8-20-37-29)33(31(35)36)19-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-12,14-17,27-29H,2,7-8,13,18-20H2,1H3,(H,32,34)(H,35,36)
InChIKeyAFGBZIXCHAHBKG-UHFFFAOYSA-N
XLogP6.51
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid?
The IUPAC name of 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid (CID 87384800) is 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid?
The canonical SMILES for 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid is CCC(c1ccc(C(=O)NOC2CCCCO2)cc1)N(CCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid?
The InChIKey is AFGBZIXCHAHBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-2-28(21-14-16-22(17-15-21)30(34)32-38-29-13-7-8-20-37-29)33(31(35)36)19-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-12,14-17,27-29H,2,7-8,13,18-20H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid?
2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid has a molecular weight of 514.62 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-yl)ethyl-[1-[4-(oxan-2-yloxycarbamoyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 87384800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).