(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene

C32H41FO4 — CID 88500997

IUPAC(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene
SMILESCC(C)[C@H](F)C(=O)O.CCCCCCCCOc1ccc(COc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H32O2.C5H9FO2/c1-2-3-4-5-6-10-21-28-26-17-13-23(14-18-26)22-29-27-19-15-25(16-20-27)24-11-8-7-9-12-24;1-3(2)4(6)5(7)8/h7-9,11-20H,2-6,10,21-22H2,1H3;3-4H,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyQXZNZJGYFQBJEK-VWMHFEHESA-N
MW508.67 g/mol
LogP8.74
Rot. Bonds14

About (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene

(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene (PubChem CID 88500997) has the molecular formula C32H41FO4 and a molecular weight of 508.67 g/mol. Its IUPAC name is (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene.

Molecular Properties

Compound Name(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene
PubChem CID88500997
Molecular FormulaC32H41FO4
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene
SMILESCC(C)[C@H](F)C(=O)O.CCCCCCCCOc1ccc(COc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H32O2.C5H9FO2/c1-2-3-4-5-6-10-21-28-26-17-13-23(14-18-26)22-29-27-19-15-25(16-20-27)24-11-8-7-9-12-24;1-3(2)4(6)5(7)8/h7-9,11-20H,2-6,10,21-22H2,1H3;3-4H,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyQXZNZJGYFQBJEK-VWMHFEHESA-N
XLogP8.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene 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-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
1-pentoxy-4-phenylbenzene
CID 7021155
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
CID 19386221
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene?
The IUPAC name of (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene (CID 88500997) is (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene.
What is the SMILES notation for (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene?
The canonical SMILES for (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene is CC(C)[C@H](F)C(=O)O.CCCCCCCCOc1ccc(COc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene?
The InChIKey is QXZNZJGYFQBJEK-VWMHFEHESA-N. The full InChI is InChI=1S/C27H32O2.C5H9FO2/c1-2-3-4-5-6-10-21-28-26-17-13-23(14-18-26)22-29-27-19-15-25(16-20-27)24-11-8-7-9-12-24;1-3(2)4(6)5(7)8/h7-9,11-20H,2-6,10,21-22H2,1H3;3-4H,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene?
(2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene has a molecular weight of 508.67 g/mol, XLogP of 8.74, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-methylbutanoic acid;1-octoxy-4-[(4-phenylphenoxy)methyl]benzene is sourced from PubChem (CID 88500997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).