methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate

C26H23F4NO5 — CID 171788273

IUPACmethyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate
SMILESCOC(=O)C(=CC(C)Nc1ccc(F)c(OC)c1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F4NO5/c1-16(31-18-6-13-23(27)24(15-18)33-2)14-22(25(32)34-3)17-4-7-19(8-5-17)35-20-9-11-21(12-10-20)36-26(28,29)30/h4-16,31H,1-3H3
InChIKeyHYKMDPWQEJNFFB-UHFFFAOYSA-N
MW505.46 g/mol
LogP6.58
Rot. Bonds9

About methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate

methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate (PubChem CID 171788273) has the molecular formula C26H23F4NO5 and a molecular weight of 505.46 g/mol. Its IUPAC name is methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate
PubChem CID171788273
Molecular FormulaC26H23F4NO5
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Namemethyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate
SMILESCOC(=O)C(=CC(C)Nc1ccc(F)c(OC)c1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F4NO5/c1-16(31-18-6-13-23(27)24(15-18)33-2)14-22(25(32)34-3)17-4-7-19(8-5-17)35-20-9-11-21(12-10-20)36-26(28,29)30/h4-16,31H,1-3H3
InChIKeyHYKMDPWQEJNFFB-UHFFFAOYSA-N
XLogP6.58
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate?
The IUPAC name of methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate (CID 171788273) is methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate.
What is the SMILES notation for methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate?
The canonical SMILES for methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate is COC(=O)C(=CC(C)Nc1ccc(F)c(OC)c1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate?
The InChIKey is HYKMDPWQEJNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO5/c1-16(31-18-6-13-23(27)24(15-18)33-2)14-22(25(32)34-3)17-4-7-19(8-5-17)35-20-9-11-21(12-10-20)36-26(28,29)30/h4-16,31H,1-3H3.
What are the key properties of methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate?
methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate has a molecular weight of 505.46 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate is sourced from PubChem (CID 171788273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).