[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate

C23H26F2O4 — CID 163439619

IUPAC[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(-c2ccc(OC)cc2)c(F)c1F
InChIInChI=1S/C23H26F2O4/c1-7-19(26)29-23(4,5)14-22(2,3)28-18-13-12-17(20(24)21(18)25)15-8-10-16(27-6)11-9-15/h7-13H,1,14H2,2-6H3
InChIKeyAXKDSUVAICWHSN-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.70
Rot. Bonds8

About [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate

[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate (PubChem CID 163439619) has the molecular formula C23H26F2O4 and a molecular weight of 404.45 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
PubChem CID163439619
Molecular FormulaC23H26F2O4
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(-c2ccc(OC)cc2)c(F)c1F
InChIInChI=1S/C23H26F2O4/c1-7-19(26)29-23(4,5)14-22(2,3)28-18-13-12-17(20(24)21(18)25)15-8-10-16(27-6)11-9-15/h7-13H,1,14H2,2-6H3
InChIKeyAXKDSUVAICWHSN-UHFFFAOYSA-N
XLogP5.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-(4-methoxyphenyl)benzoic acid
CID 19911004
[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
CID 162608978
2-[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)phenoxy]ethenyl prop-2-enoate
CID 123643106
[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate
CID 166647990
[1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-oxo-4-prop-2-enoyloxypentan-2-yl] prop-2-enoate
CID 141253649
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
1-methoxy-4-(2,4,4-trimethylhex-5-en-2-yloxy)benzene
CID 167065353
[4-methoxy-2-(4-methoxyphenyl)-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl] prop-2-enoate
CID 144772005
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318
[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl] prop-2-enoate
CID 146247306
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The IUPAC name of [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate (CID 163439619) is [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(-c2ccc(OC)cc2)c(F)c1F.
What is the InChIKey of [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The InChIKey is AXKDSUVAICWHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O4/c1-7-19(26)29-23(4,5)14-22(2,3)28-18-13-12-17(20(24)21(18)25)15-8-10-16(27-6)11-9-15/h7-13H,1,14H2,2-6H3.
What are the key properties of [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate has a molecular weight of 404.45 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 163439619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).