[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate

C33H45FO5 — CID 139316772

IUPAC[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCCOCC3CCOCC3)cc2)cc1F
InChIInChI=1S/C33H45FO5/c1-26(2)33(35)39-32-17-14-29(24-31(32)34)28-12-15-30(16-13-28)38-21-11-9-7-5-3-4-6-8-10-20-37-25-27-18-22-36-23-19-27/h12-17,24,27H,1,3-11,18-23,25H2,2H3
InChIKeyWHCLYXCYMSQRNI-UHFFFAOYSA-N
MW540.72 g/mol
LogP8.31
Rot. Bonds18

About [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate

[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 139316772) has the molecular formula C33H45FO5 and a molecular weight of 540.72 g/mol. Its IUPAC name is [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID139316772
Molecular FormulaC33H45FO5
Molecular Weight540.72 g/mol
Exact Mass540.33
IUPAC Name[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCCOCC3CCOCC3)cc2)cc1F
InChIInChI=1S/C33H45FO5/c1-26(2)33(35)39-32-17-14-29(24-31(32)34)28-12-15-30(16-13-28)38-21-11-9-7-5-3-4-6-8-10-20-37-25-27-18-22-36-23-19-27/h12-17,24,27H,1,3-11,18-23,25H2,2H3
InChIKeyWHCLYXCYMSQRNI-UHFFFAOYSA-N
XLogP8.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 134529051
2-[[4-[(4-phenylphenoxy)methyl]cyclohexyl]methoxy]ethyl 2-methylprop-2-enoate
CID 58141884
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 139334672
[4-[2-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl] 2-methylprop-2-enoate
CID 134370010
1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol
CID 146535716
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 139316772) is [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCCOCC3CCOCC3)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is WHCLYXCYMSQRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FO5/c1-26(2)33(35)39-32-17-14-29(24-31(32)34)28-12-15-30(16-13-28)38-21-11-9-7-5-3-4-6-8-10-20-37-25-27-18-22-36-23-19-27/h12-17,24,27H,1,3-11,18-23,25H2,2H3.
What are the key properties of [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate?
[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 540.72 g/mol, XLogP of 8.31, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139316772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).