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

C18H23FO5 — CID 163497072

IUPACdiethyl (2S,3S)-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-/m0/s1
InChIKeyCRPZGRVTKHYIFF-WMCAAGNKSA-N
MW338.38 g/mol
LogP2.64
Rot. Bonds8

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

diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate (PubChem CID 163497072) has the molecular formula C18H23FO5 and a molecular weight of 338.38 g/mol. Its IUPAC name is diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate
PubChem CID163497072
Molecular FormulaC18H23FO5
Molecular Weight338.38 g/mol
Exact Mass338.15
IUPAC Namediethyl (2S,3S)-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-/m0/s1
InChIKeyCRPZGRVTKHYIFF-WMCAAGNKSA-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 (2S,3S)-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

1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
CID 121307550
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
1-(2-fluoro-4-methylphenyl)-2-methylpentan-1-one
CID 107891346
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
2-amino-1-(2-fluoro-4-methylphenyl)ethanone
CID 59233227
1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one
CID 115780535
2-but-1-en-2-yl-5-methylbenzoic acid
CID 124704761
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
[2-(acetyloxymethyl)-4-(2,4-difluorophenyl)pent-4-enyl] acetate
CID 15238264
(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
CID 83957347
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The IUPAC name of diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate (CID 163497072) is diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate.
What is the SMILES notation for diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The canonical SMILES for diethyl (2S,3S)-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 (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The InChIKey is CRPZGRVTKHYIFF-WMCAAGNKSA-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-/m0/s1.
What are the key properties of diethyl (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate?
diethyl (2S,3S)-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 (2S,3S)-2-[2-(2-fluoro-4-methylphenyl)prop-2-enyl]-3-hydroxybutanedioate is sourced from PubChem (CID 163497072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).