1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one

C26H30FNO6 — CID 139993047

IUPAC1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one
SMILESC=CCCC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H30FNO6/c1-2-3-4-19(25-24(32)23(31)22(30)21(14-29)34-25)15-5-7-16(8-6-15)20-13-28(26(20)33)18-11-9-17(27)10-12-18/h2,5-12,19-25,29-32H,1,3-4,13-14H2/t19?,20?,21-,22-,23+,24-,25+/m1/s1
InChIKeyBWEMQZQAAYNPJI-OHFVDWEDSA-N
MW471.53 g/mol
LogP1.85
Rot. Bonds8

About 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one

1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one (PubChem CID 139993047) has the molecular formula C26H30FNO6 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one
PubChem CID139993047
Molecular FormulaC26H30FNO6
Molecular Weight471.53 g/mol
Exact Mass471.21
IUPAC Name1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one
SMILESC=CCCC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H30FNO6/c1-2-3-4-19(25-24(32)23(31)22(30)21(14-29)34-25)15-5-7-16(8-6-15)20-13-28(26(20)33)18-11-9-17(27)10-12-18/h2,5-12,19-25,29-32H,1,3-4,13-14H2/t19?,20?,21-,22-,23+,24-,25+/m1/s1
InChIKeyBWEMQZQAAYNPJI-OHFVDWEDSA-N
XLogP1.85
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one (CID 139993047) is 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one is C=CCCC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one?
The InChIKey is BWEMQZQAAYNPJI-OHFVDWEDSA-N. The full InChI is InChI=1S/C26H30FNO6/c1-2-3-4-19(25-24(32)23(31)22(30)21(14-29)34-25)15-5-7-16(8-6-15)20-13-28(26(20)33)18-11-9-17(27)10-12-18/h2,5-12,19-25,29-32H,1,3-4,13-14H2/t19?,20?,21-,22-,23+,24-,25+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one has a molecular weight of 471.53 g/mol, XLogP of 1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).