(4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate

C20H24FNO3 — CID 20872768

IUPAC(4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate
SMILESCCCCOc1ccc(C(CC)NC(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO3/c1-3-5-14-24-17-10-6-15(7-11-17)19(4-2)22-20(23)25-18-12-8-16(21)9-13-18/h6-13,19H,3-5,14H2,1-2H3,(H,22,23)
InChIKeyIEKBPHHXDXKATO-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.24
Rot. Bonds8

About (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate

(4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate (PubChem CID 20872768) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate
PubChem CID20872768
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name(4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate
SMILESCCCCOc1ccc(C(CC)NC(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO3/c1-3-5-14-24-17-10-6-15(7-11-17)19(4-2)22-20(23)25-18-12-8-16(21)9-13-18/h6-13,19H,3-5,14H2,1-2H3,(H,22,23)
InChIKeyIEKBPHHXDXKATO-UHFFFAOYSA-N
XLogP5.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate?
The IUPAC name of (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate (CID 20872768) is (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate.
What is the SMILES notation for (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate?
The canonical SMILES for (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate is CCCCOc1ccc(C(CC)NC(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate?
The InChIKey is IEKBPHHXDXKATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-3-5-14-24-17-10-6-15(7-11-17)19(4-2)22-20(23)25-18-12-8-16(21)9-13-18/h6-13,19H,3-5,14H2,1-2H3,(H,22,23).
What are the key properties of (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate?
(4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate has a molecular weight of 345.41 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[1-(4-butoxyphenyl)propyl]carbamate is sourced from PubChem (CID 20872768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).