11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate

C35H51FO6 — CID 123808642

IUPAC11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C35H51FO6/c1-3-5-6-7-13-17-26-40-33-24-23-31(28-32(33)36)42-35(38)29-19-21-30(22-20-29)39-25-16-14-11-9-8-10-12-15-18-27-41-34(37)4-2/h4,19-24,28,35,38H,2-3,5-18,25-27H2,1H3
InChIKeyMEGTXKWWVZCWLP-UHFFFAOYSA-N
MW586.79 g/mol
LogP9.25
Rot. Bonds25

About 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate

11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate (PubChem CID 123808642) has the molecular formula C35H51FO6 and a molecular weight of 586.79 g/mol. Its IUPAC name is 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate
PubChem CID123808642
Molecular FormulaC35H51FO6
Molecular Weight586.79 g/mol
Exact Mass586.37
IUPAC Name11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C35H51FO6/c1-3-5-6-7-13-17-26-40-33-24-23-31(28-32(33)36)42-35(38)29-19-21-30(22-20-29)39-25-16-14-11-9-8-10-12-15-18-27-41-34(37)4-2/h4,19-24,28,35,38H,2-3,5-18,25-27H2,1H3
InChIKeyMEGTXKWWVZCWLP-UHFFFAOYSA-N
XLogP9.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.79
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 137419496
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
CID 20566704
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate?
The IUPAC name of 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate (CID 123808642) is 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate.
What is the SMILES notation for 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate?
The canonical SMILES for 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(O)Oc2ccc(OCCCCCCCC)c(F)c2)cc1.
What is the InChIKey of 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate?
The InChIKey is MEGTXKWWVZCWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FO6/c1-3-5-6-7-13-17-26-40-33-24-23-31(28-32(33)36)42-35(38)29-19-21-30(22-20-29)39-25-16-14-11-9-8-10-12-15-18-27-41-34(37)4-2/h4,19-24,28,35,38H,2-3,5-18,25-27H2,1H3.
What are the key properties of 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate?
11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate has a molecular weight of 586.79 g/mol, XLogP of 9.25, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate is sourced from PubChem (CID 123808642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).