(3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

C24H26FN2O5P — CID 70060496

IUPAC(3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCC1Cc2cccc(-c3ncn(-c4ccc(F)cc4)c3CCP(=O)(O)C[C@@H](O)CC(=O)O)c21
InChIInChI=1S/C24H26FN2O5P/c1-15-11-16-3-2-4-20(23(15)16)24-21(9-10-33(31,32)13-19(28)12-22(29)30)27(14-26-24)18-7-5-17(25)6-8-18/h2-8,14-15,19,28H,9-13H2,1H3,(H,29,30)(H,31,32)/t15?,19-/m0/s1
InChIKeyQMVNHRCGXDHIRW-FUBQLUNQSA-N
MW472.45 g/mol
LogP3.99
Rot. Bonds9

About (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

(3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 70060496) has the molecular formula C24H26FN2O5P and a molecular weight of 472.45 g/mol. Its IUPAC name is (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID70060496
Molecular FormulaC24H26FN2O5P
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Name(3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCC1Cc2cccc(-c3ncn(-c4ccc(F)cc4)c3CCP(=O)(O)C[C@@H](O)CC(=O)O)c21
InChIInChI=1S/C24H26FN2O5P/c1-15-11-16-3-2-4-20(23(15)16)24-21(9-10-33(31,32)13-19(28)12-22(29)30)27(14-26-24)18-7-5-17(25)6-8-18/h2-8,14-15,19,28H,9-13H2,1H3,(H,29,30)(H,31,32)/t15?,19-/m0/s1
InChIKeyQMVNHRCGXDHIRW-FUBQLUNQSA-N
XLogP3.99
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (CID 70060496) is (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is CC1Cc2cccc(-c3ncn(-c4ccc(F)cc4)c3CCP(=O)(O)C[C@@H](O)CC(=O)O)c21.
What is the InChIKey of (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is QMVNHRCGXDHIRW-FUBQLUNQSA-N. The full InChI is InChI=1S/C24H26FN2O5P/c1-15-11-16-3-2-4-20(23(15)16)24-21(9-10-33(31,32)13-19(28)12-22(29)30)27(14-26-24)18-7-5-17(25)6-8-18/h2-8,14-15,19,28H,9-13H2,1H3,(H,29,30)(H,31,32)/t15?,19-/m0/s1.
What are the key properties of (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
(3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 472.45 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[3-(4-fluorophenyl)-5-(8-methyl-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)imidazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 70060496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).