[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

C35H37F3O7 — CID 90265998

IUPAC[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCC)cc3)cc2C(F)(F)F)cc1C
InChIInChI=1S/C35H37F3O7/c1-4-6-7-8-11-25-12-16-28(17-13-25)44-33(40)27-15-19-31(29(23-27)35(36,37)38)45-34(41)26-14-18-30(24(3)22-26)42-20-9-10-21-43-32(39)5-2/h5,12-19,22-23H,2,4,6-11,20-21H2,1,3H3
InChIKeyFWRYSXPZFISYGB-UHFFFAOYSA-N
MW626.67 g/mol
LogP8.46
Rot. Bonds16

About [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 90265998) has the molecular formula C35H37F3O7 and a molecular weight of 626.67 g/mol. Its IUPAC name is [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID90265998
Molecular FormulaC35H37F3O7
Molecular Weight626.67 g/mol
Exact Mass626.25
IUPAC Name[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCC)cc3)cc2C(F)(F)F)cc1C
InChIInChI=1S/C35H37F3O7/c1-4-6-7-8-11-25-12-16-28(17-13-25)44-33(40)27-15-19-31(29(23-27)35(36,37)38)45-34(41)26-14-18-30(24(3)22-26)42-20-9-10-21-43-32(39)5-2/h5,12-19,22-23H,2,4,6-11,20-21H2,1,3H3
InChIKeyFWRYSXPZFISYGB-UHFFFAOYSA-N
XLogP8.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(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-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265988
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 137419496
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90266091
[4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90265990
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[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

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (CID 90265998) is [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCC)cc3)cc2C(F)(F)F)cc1C.
What is the InChIKey of [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is FWRYSXPZFISYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3O7/c1-4-6-7-8-11-25-12-16-28(17-13-25)44-33(40)27-15-19-31(29(23-27)35(36,37)38)45-34(41)26-14-18-30(24(3)22-26)42-20-9-10-21-43-32(39)5-2/h5,12-19,22-23H,2,4,6-11,20-21H2,1,3H3.
What are the key properties of [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 626.67 g/mol, XLogP of 8.46, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 90265998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).