3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide

C26H17F11N2O3 — CID 72759469

IUPAC3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
SMILESCOc1cc(C=C(C)C(=O)NNc2c(F)c(F)c(F)c(F)c2F)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H17F11N2O3/c1-11(24(40)39-38-23-21(30)19(28)18(27)20(29)22(23)31)7-12-3-6-16(17(8-12)41-2)42-10-13-4-5-14(25(32,33)34)9-15(13)26(35,36)37/h3-9,38H,10H2,1-2H3,(H,39,40)
InChIKeyMTDMWGGCHFKCKJ-UHFFFAOYSA-N
MW614.41 g/mol
LogP7.55
Rot. Bonds8

About 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide

3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide (PubChem CID 72759469) has the molecular formula C26H17F11N2O3 and a molecular weight of 614.41 g/mol. Its IUPAC name is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
PubChem CID72759469
Molecular FormulaC26H17F11N2O3
Molecular Weight614.41 g/mol
Exact Mass614.11
IUPAC Name3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
SMILESCOc1cc(C=C(C)C(=O)NNc2c(F)c(F)c(F)c(F)c2F)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H17F11N2O3/c1-11(24(40)39-38-23-21(30)19(28)18(27)20(29)22(23)31)7-12-3-6-16(17(8-12)41-2)42-10-13-4-5-14(25(32,33)34)9-15(13)26(35,36)37/h3-9,38H,10H2,1-2H3,(H,39,40)
InChIKeyMTDMWGGCHFKCKJ-UHFFFAOYSA-N
XLogP7.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.41
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
The IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide (CID 72759469) is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide.
What is the SMILES notation for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
The canonical SMILES for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide is COc1cc(C=C(C)C(=O)NNc2c(F)c(F)c(F)c(F)c2F)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
The InChIKey is MTDMWGGCHFKCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F11N2O3/c1-11(24(40)39-38-23-21(30)19(28)18(27)20(29)22(23)31)7-12-3-6-16(17(8-12)41-2)42-10-13-4-5-14(25(32,33)34)9-15(13)26(35,36)37/h3-9,38H,10H2,1-2H3,(H,39,40).
What are the key properties of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide has a molecular weight of 614.41 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide is sourced from PubChem (CID 72759469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).