1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate

C26H27F3O7 — CID 58307816

IUPAC1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate
SMILESC=C(C(=O)OCCOC(=O)c1cc(C(=O)Oc2ccc(C)cc2)ccc1OCCCCC)C(F)(F)F
InChIInChI=1S/C26H27F3O7/c1-4-5-6-13-33-22-12-9-19(24(31)36-20-10-7-17(2)8-11-20)16-21(22)25(32)35-15-14-34-23(30)18(3)26(27,28)29/h7-12,16H,3-6,13-15H2,1-2H3
InChIKeyXSESLRHUXWCHIZ-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.60
Rot. Bonds12

About 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate

1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate (PubChem CID 58307816) has the molecular formula C26H27F3O7 and a molecular weight of 508.49 g/mol. Its IUPAC name is 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate
PubChem CID58307816
Molecular FormulaC26H27F3O7
Molecular Weight508.49 g/mol
Exact Mass508.17
IUPAC Name1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate
SMILESC=C(C(=O)OCCOC(=O)c1cc(C(=O)Oc2ccc(C)cc2)ccc1OCCCCC)C(F)(F)F
InChIInChI=1S/C26H27F3O7/c1-4-5-6-13-33-22-12-9-19(24(31)36-20-10-7-17(2)8-11-20)16-21(22)25(32)35-15-14-34-23(30)18(3)26(27,28)29/h7-12,16H,3-6,13-15H2,1-2H3
InChIKeyXSESLRHUXWCHIZ-UHFFFAOYSA-N
XLogP5.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.60
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'}

Analyze 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate 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

3-O-[4-(2-fluoroprop-2-enoyloxy)butyl] 1-O-(4-methylphenyl) 4-butoxybenzene-1,3-dicarboxylate
CID 58307803
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
CID 58895419
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate (CID 58307816) is 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate is C=C(C(=O)OCCOC(=O)c1cc(C(=O)Oc2ccc(C)cc2)ccc1OCCCCC)C(F)(F)F.
What is the InChIKey of 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate?
The InChIKey is XSESLRHUXWCHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O7/c1-4-5-6-13-33-22-12-9-19(24(31)36-20-10-7-17(2)8-11-20)16-21(22)25(32)35-15-14-34-23(30)18(3)26(27,28)29/h7-12,16H,3-6,13-15H2,1-2H3.
What are the key properties of 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate?
1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate has a molecular weight of 508.49 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylphenyl) 3-O-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethyl] 4-pentoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 58307816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).