[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate

C21H25NO4 — CID 171977268

IUPAC[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC(C)(C)C1=CC(=NOC(=O)/C=C/c2ccco2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H25NO4/c1-20(2,3)16-12-14(13-17(19(16)24)21(4,5)6)22-26-18(23)10-9-15-8-7-11-25-15/h7-13H,1-6H3/b10-9+
InChIKeyLTHQFWCTSPSWPE-MDZDMXLPSA-N
MW355.43 g/mol
LogP4.72
Rot. Bonds3

About [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate

[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 171977268) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID171977268
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC(C)(C)C1=CC(=NOC(=O)/C=C/c2ccco2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H25NO4/c1-20(2,3)16-12-14(13-17(19(16)24)21(4,5)6)22-26-18(23)10-9-15-8-7-11-25-15/h7-13H,1-6H3/b10-9+
InChIKeyLTHQFWCTSPSWPE-MDZDMXLPSA-N
XLogP4.72
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
triethylplumbyl 3-(furan-2-yl)prop-2-enoate
CID 53421031
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
CID 59090942
CID 59090942
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010200
(2-propan-2-ylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 918034

Frequently Asked Questions

What is the IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate (CID 171977268) is [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate is CC(C)(C)C1=CC(=NOC(=O)/C=C/c2ccco2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is LTHQFWCTSPSWPE-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H25NO4/c1-20(2,3)16-12-14(13-17(19(16)24)21(4,5)6)22-26-18(23)10-9-15-8-7-11-25-15/h7-13H,1-6H3/b10-9+.
What are the key properties of [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate?
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 355.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 171977268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).