[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C34H37F3O7 — CID 137419496

IUPAC[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(O)Oc3ccc(CCCCCC)cc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C34H37F3O7/c1-3-5-6-7-10-24-11-16-28(17-12-24)43-33(40)26-15-20-30(29(23-26)34(35,36)37)44-32(39)25-13-18-27(19-14-25)41-21-8-9-22-42-31(38)4-2/h4,11-20,23,33,40H,2-3,5-10,21-22H2,1H3
InChIKeyJVPWMDXPMAMRDL-UHFFFAOYSA-N
MW614.66 g/mol
LogP8.01
Rot. Bonds17

About [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 137419496) has the molecular formula C34H37F3O7 and a molecular weight of 614.66 g/mol. Its IUPAC name is [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID137419496
Molecular FormulaC34H37F3O7
Molecular Weight614.66 g/mol
Exact Mass614.25
IUPAC Name[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(O)Oc3ccc(CCCCCC)cc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C34H37F3O7/c1-3-5-6-7-10-24-11-16-28(17-12-24)43-33(40)26-15-20-30(29(23-26)34(35,36)37)44-32(39)25-13-18-27(19-14-25)41-21-8-9-22-42-31(38)4-2/h4,11-20,23,33,40H,2-3,5-10,21-22H2,1H3
InChIKeyJVPWMDXPMAMRDL-UHFFFAOYSA-N
XLogP8.01
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265998
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate
CID 123808642
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 132609380
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 137419496) is [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(O)Oc3ccc(CCCCCC)cc3)cc2C(F)(F)F)cc1.
What is the InChIKey of [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is JVPWMDXPMAMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3O7/c1-3-5-6-7-10-24-11-16-28(17-12-24)43-33(40)26-15-20-30(29(23-26)34(35,36)37)44-32(39)25-13-18-27(19-14-25)41-21-8-9-22-42-31(38)4-2/h4,11-20,23,33,40H,2-3,5-10,21-22H2,1H3.
What are the key properties of [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 614.66 g/mol, XLogP of 8.01, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 137419496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).