diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate

C30H31FN2O4 — CID 163231995

IUPACdiethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate
SMILESCCOC(=O)C(=CC(c1cc(N=C(c2ccccc2)c2ccccc2)c(F)cn1)C(C)C)C(=O)OCC
InChIInChI=1S/C30H31FN2O4/c1-5-36-29(34)24(30(35)37-6-2)17-23(20(3)4)26-18-27(25(31)19-32-26)33-28(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-20,23H,5-6H2,1-4H3
InChIKeyKLQBFEQJUGEYHD-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.18
Rot. Bonds10

About diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate

diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate (PubChem CID 163231995) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate
PubChem CID163231995
Molecular FormulaC30H31FN2O4
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC Namediethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate
SMILESCCOC(=O)C(=CC(c1cc(N=C(c2ccccc2)c2ccccc2)c(F)cn1)C(C)C)C(=O)OCC
InChIInChI=1S/C30H31FN2O4/c1-5-36-29(34)24(30(35)37-6-2)17-23(20(3)4)26-18-27(25(31)19-32-26)33-28(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-20,23H,5-6H2,1-4H3
InChIKeyKLQBFEQJUGEYHD-UHFFFAOYSA-N
XLogP6.18
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl (E)-2-benzoyl-4-bromopent-2-enoate
CID 134890203
methyl 2-[4-(benzhydrylideneamino)-6-fluoro-2,3-dimethylphenyl]butanoate
CID 167519138
diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
ethyl 1-[3-(benzhydrylideneamino)-4-pyridinyl]cyclopropane-1-carboxylate
CID 156507662
methyl 3-(benzhydrylideneamino)-5-methylpyridine-2-carboxylate
CID 163675552
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate (CID 163231995) is diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate is CCOC(=O)C(=CC(c1cc(N=C(c2ccccc2)c2ccccc2)c(F)cn1)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate?
The InChIKey is KLQBFEQJUGEYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-5-36-29(34)24(30(35)37-6-2)17-23(20(3)4)26-18-27(25(31)19-32-26)33-28(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-20,23H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate?
diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate has a molecular weight of 502.59 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[4-(benzhydrylideneamino)-5-fluoro-2-pyridinyl]-3-methylbutylidene]propanedioate is sourced from PubChem (CID 163231995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).