diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate

C18H23FO5 — CID 163497071

IUPACdiethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate
SMILESC=C(CC(C(=O)OCC)[C@@H](O)C(=O)OCC)c1ccc(C)cc1F
InChIInChI=1S/C18H23FO5/c1-5-23-17(21)14(16(20)18(22)24-6-2)10-12(4)13-8-7-11(3)9-15(13)19/h7-9,14,16,20H,4-6,10H2,1-3H3/t14?,16-/m1/s1
InChIKeyCRPZGRVTKHYIFF-BZSJEYESSA-N
MW338.38 g/mol
LogP2.64
Rot. Bonds8

About diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate

diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate (PubChem CID 163497071) has the molecular formula C18H23FO5 and a molecular weight of 338.38 g/mol. Its IUPAC name is diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate
PubChem CID163497071
Molecular FormulaC18H23FO5
Molecular Weight338.38 g/mol
Exact Mass338.15
IUPAC Namediethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate
SMILESC=C(CC(C(=O)OCC)[C@@H](O)C(=O)OCC)c1ccc(C)cc1F
InChIInChI=1S/C18H23FO5/c1-5-23-17(21)14(16(20)18(22)24-6-2)10-12(4)13-8-7-11(3)9-15(13)19/h7-9,14,16,20H,4-6,10H2,1-3H3/t14?,16-/m1/s1
InChIKeyCRPZGRVTKHYIFF-BZSJEYESSA-N
XLogP2.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate 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

PF-06649298
CID 127029348
Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
2-[2-(4-Tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
CID 127027156
(1R,5R,9R,11S)-5-(hydroxymethyl)-12,12-dimethyl-9-(6-phenylhexyl)-4,8,15-trioxabicyclo[9.3.1]pentadecane-3,7-dione
CID 168299224
(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyldihydrofuran-2(3H)-one
CID 10608337
Ethyl 2-hydroxy-4-phenylbutyrate, (2S)-
CID 10987483
2,3-Dihydroxypropyl I+--methyl-4-(2-methylpropyl)benzeneacetate
CID 13175019
Propan-2-yl 3-(4-fluorophenyl)-2,3-dihydroxy-2-(4-methylphenyl)propanoate
CID 53383611
4-Hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one
CID 162950056
Ethyl 2-hydroxy-4-phenylbutyrate, (+-)-
CID 4092621
Methyl 2-hydroxy-5-phenylpentanoate
CID 10774726
Ethyl 2-hydroxy-5-phenylpentanoate
CID 65947175

Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The IUPAC name of diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate (CID 163497071) is diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate.
What is the SMILES notation for diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The canonical SMILES for diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate is C=C(CC(C(=O)OCC)[C@@H](O)C(=O)OCC)c1ccc(C)cc1F.
What is the InChIKey of diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The InChIKey is CRPZGRVTKHYIFF-BZSJEYESSA-N. The full InChI is InChI=1S/C18H23FO5/c1-5-23-17(21)14(16(20)18(22)24-6-2)10-12(4)13-8-7-11(3)9-15(13)19/h7-9,14,16,20H,4-6,10H2,1-3H3/t14?,16-/m1/s1.
What are the key properties of diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate has a molecular weight of 338.38 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate is sourced from PubChem (CID 163497071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).