[4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate

C26H19F3O8 — CID 58307824

IUPAC[4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate
SMILESC=C(C(=O)Oc1cc(OC(=O)c2ccc(OC(=O)c3ccc(CO)cc3)cc2)ccc1OC)C(F)(F)F
InChIInChI=1S/C26H19F3O8/c1-15(26(27,28)29)23(31)37-22-13-20(11-12-21(22)34-2)36-25(33)18-7-9-19(10-8-18)35-24(32)17-5-3-16(14-30)4-6-17/h3-13,30H,1,14H2,2H3
InChIKeyMAKMAYYAAJTAKH-UHFFFAOYSA-N
MW516.42 g/mol
LogP4.65
Rot. Bonds8

About [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate

[4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate (PubChem CID 58307824) has the molecular formula C26H19F3O8 and a molecular weight of 516.42 g/mol. Its IUPAC name is [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate
PubChem CID58307824
Molecular FormulaC26H19F3O8
Molecular Weight516.42 g/mol
Exact Mass516.10
IUPAC Name[4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate
SMILESC=C(C(=O)Oc1cc(OC(=O)c2ccc(OC(=O)c3ccc(CO)cc3)cc2)ccc1OC)C(F)(F)F
InChIInChI=1S/C26H19F3O8/c1-15(26(27,28)29)23(31)37-22-13-20(11-12-21(22)34-2)36-25(33)18-7-9-19(10-8-18)35-24(32)17-5-3-16(14-30)4-6-17/h3-13,30H,1,14H2,2H3
InChIKeyMAKMAYYAAJTAKH-UHFFFAOYSA-N
XLogP4.65
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
CID 101473497
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
CID 100952941
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063

Frequently Asked Questions

What is the IUPAC name of [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate (CID 58307824) is [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate is C=C(C(=O)Oc1cc(OC(=O)c2ccc(OC(=O)c3ccc(CO)cc3)cc2)ccc1OC)C(F)(F)F.
What is the InChIKey of [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate?
The InChIKey is MAKMAYYAAJTAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O8/c1-15(26(27,28)29)23(31)37-22-13-20(11-12-21(22)34-2)36-25(33)18-7-9-19(10-8-18)35-24(32)17-5-3-16(14-30)4-6-17/h3-13,30H,1,14H2,2H3.
What are the key properties of [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate?
[4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate has a molecular weight of 516.42 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 58307824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).