ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate

C24H19F2NO3 — CID 166436606

IUPACethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)[C@](/C=C/c1ccccc1)(N=C1C(F)=CC(=O)C=C1F)c1ccccc1
InChIInChI=1S/C24H19F2NO3/c1-2-30-23(29)24(18-11-7-4-8-12-18,14-13-17-9-5-3-6-10-17)27-22-20(25)15-19(28)16-21(22)26/h3-16H,2H2,1H3/b14-13+/t24-/m1/s1
InChIKeyQXRBPPIINGHUBW-XIQMRYHBSA-N
MW407.42 g/mol
LogP4.89
Rot. Bonds6

About ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate

ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate (PubChem CID 166436606) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate
PubChem CID166436606
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Nameethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate
SMILESCCOC(=O)[C@](/C=C/c1ccccc1)(N=C1C(F)=CC(=O)C=C1F)c1ccccc1
InChIInChI=1S/C24H19F2NO3/c1-2-30-23(29)24(18-11-7-4-8-12-18,14-13-17-9-5-3-6-10-17)27-22-20(25)15-19(28)16-21(22)26/h3-16H,2H2,1H3/b14-13+/t24-/m1/s1
InChIKeyQXRBPPIINGHUBW-XIQMRYHBSA-N
XLogP4.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-amino-2,2-diphenylacetate
CID 3925429
methyl N-benzhydrylidenephenylglycinate
CID 11151629
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
Ethyl 3,3,3-trifluoro-2-isocyanato-2-(4-fluoro-phenyl)propionate
CID 129765505
Methyl 2-((diphenylmethylene)amino)-3-methyl-3-phenyl-2-(4-(trifluoromethyl)phenyl)butanoate
CID 162639856
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
Benzeneacetic acid, alpha-[(diphenylmethylene)amino]-, ethyl ester
CID 6426031
(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one
CID 25178795
Methyl 2-(benzylideneamino)-2-phenylpropanoate
CID 381757
4-Phenyl-4-prop-2-enyl-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 101682194
4,4-Diphenyl-2-(trifluoromethyl)-1,3-oxazol-5(4H)-one
CID 12412848
Ethyl 2-amino-2-phenyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 67426257

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate?
The IUPAC name of ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate (CID 166436606) is ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate.
What is the SMILES notation for ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate?
The canonical SMILES for ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate is CCOC(=O)[C@](/C=C/c1ccccc1)(N=C1C(F)=CC(=O)C=C1F)c1ccccc1.
What is the InChIKey of ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate?
The InChIKey is QXRBPPIINGHUBW-XIQMRYHBSA-N. The full InChI is InChI=1S/C24H19F2NO3/c1-2-30-23(29)24(18-11-7-4-8-12-18,14-13-17-9-5-3-6-10-17)27-22-20(25)15-19(28)16-21(22)26/h3-16H,2H2,1H3/b14-13+/t24-/m1/s1.
What are the key properties of ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate?
ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate has a molecular weight of 407.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R)-2-[(2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4-diphenylbut-3-enoate is sourced from PubChem (CID 166436606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).