1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

C18H25FO4 — CID 91704442

IUPAC1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H25FO4/c1-4-5-16(13(2)3)23-18(21)11-10-17(20)22-12-14-6-8-15(19)9-7-14/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyXRWKWVLGFPBEAD-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.02
Rot. Bonds9

About 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate

1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (PubChem CID 91704442) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
PubChem CID91704442
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H25FO4/c1-4-5-16(13(2)3)23-18(21)11-10-17(20)22-12-14-6-8-15(19)9-7-14/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyXRWKWVLGFPBEAD-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate 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-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91730110
1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91733710
1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91724292
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
(4-fluorophenyl)methyl acetate
CID 14793785
4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
CID 118371395
benzyl 5-hydroxy-6-methyl-4-oxononanoate
CID 58262798
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The IUPAC name of 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate (CID 91704442) is 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The canonical SMILES for 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate is CCCC(OC(=O)CCC(=O)OCc1ccc(F)cc1)C(C)C.
What is the InChIKey of 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
The InChIKey is XRWKWVLGFPBEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO4/c1-4-5-16(13(2)3)23-18(21)11-10-17(20)22-12-14-6-8-15(19)9-7-14/h6-9,13,16H,4-5,10-12H2,1-3H3.
What are the key properties of 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate?
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate has a molecular weight of 324.39 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 91704442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).