(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate

C18H14F5NO4 — CID 57060376

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F5NO4/c19-12-13(20)15(22)17(16(23)14(12)21)28-11(25)7-4-8-24-18(26)27-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,24,26)
InChIKeyKTYKHIJFSZMDKI-UHFFFAOYSA-N
MW403.30 g/mol
LogP3.99
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate

(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 57060376) has the molecular formula C18H14F5NO4 and a molecular weight of 403.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
PubChem CID57060376
Molecular FormulaC18H14F5NO4
Molecular Weight403.30 g/mol
Exact Mass403.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F5NO4/c19-12-13(20)15(22)17(16(23)14(12)21)28-11(25)7-4-8-24-18(26)27-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,24,26)
InChIKeyKTYKHIJFSZMDKI-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
CID 172551180
(2,3,4,5,6-pentafluorophenyl) 4-[[(2R,3R)-4-oxo-4-[2-[2-[2-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2,3-bis(phenylmethoxycarbonylamino)butanoyl]amino]butanoate
CID 175893520
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate
CID 129396366
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate (CID 57060376) is (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate is O=C(CCCNC(=O)OCc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KTYKHIJFSZMDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO4/c19-12-13(20)15(22)17(16(23)14(12)21)28-11(25)7-4-8-24-18(26)27-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,24,26).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate?
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 403.30 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 57060376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).