propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

C20H26F3N3O5 — CID 149253601

IUPACpropyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCCOC(=O)C(C=NN(CCC)CCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C20H26F3N3O5/c1-5-8-25(9-6-2)24-11-13(20(28)31-10-7-3)19(27)14-15(21)12(4)16(22)17(23)18(14)26(29)30/h11,27H,5-10H2,1-4H3
InChIKeyKEJAZPYWIDMTQP-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.65
Rot. Bonds11

About propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (PubChem CID 149253601) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
PubChem CID149253601
Molecular FormulaC20H26F3N3O5
Molecular Weight445.44 g/mol
Exact Mass445.18
IUPAC Namepropyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCCOC(=O)C(C=NN(CCC)CCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C20H26F3N3O5/c1-5-8-25(9-6-2)24-11-13(20(28)31-10-7-3)19(27)14-15(21)12(4)16(22)17(23)18(14)26(29)30/h11,27H,5-10H2,1-4H3
InChIKeyKEJAZPYWIDMTQP-UHFFFAOYSA-N
XLogP4.65
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706134
butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706141
ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148545897
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 90722820
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
CID 149163271
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 91084855
ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate
CID 136612467
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
CID 139696643
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The IUPAC name of propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (CID 149253601) is propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is CCCOC(=O)C(C=NN(CCC)CCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The InChIKey is KEJAZPYWIDMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O5/c1-5-8-25(9-6-2)24-11-13(20(28)31-10-7-3)19(27)14-15(21)12(4)16(22)17(23)18(14)26(29)30/h11,27H,5-10H2,1-4H3.
What are the key properties of propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate has a molecular weight of 445.44 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 149253601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).