(E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide

C22H26F2N2O2 — CID 143911664

IUPAC(E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide
SMILESC=CCC(/C=C/C(=O)NCC1=CCC(F)C=C1)C(=O)NCC1C=CC(F)=CC1
InChIInChI=1S/C22H26F2N2O2/c1-2-3-18(22(28)26-15-17-6-11-20(24)12-7-17)8-13-21(27)25-14-16-4-9-19(23)10-5-16/h2,4-6,8-9,11-13,17-19H,1,3,7,10,14-15H2,(H,25,27)(H,26,28)/b13-8+
InChIKeyXOOKYMJOBMYYKH-MDWZMJQESA-N
MW388.46 g/mol
LogP3.62
Rot. Bonds9

About (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide

(E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide (PubChem CID 143911664) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide
PubChem CID143911664
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide
SMILESC=CCC(/C=C/C(=O)NCC1=CCC(F)C=C1)C(=O)NCC1C=CC(F)=CC1
InChIInChI=1S/C22H26F2N2O2/c1-2-3-18(22(28)26-15-17-6-11-20(24)12-7-17)8-13-21(27)25-14-16-4-9-19(23)10-5-16/h2,4-6,8-9,11-13,17-19H,1,3,7,10,14-15H2,(H,25,27)(H,26,28)/b13-8+
InChIKeyXOOKYMJOBMYYKH-MDWZMJQESA-N
XLogP3.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide?
The IUPAC name of (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide (CID 143911664) is (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide.
What is the SMILES notation for (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide?
The canonical SMILES for (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide is C=CCC(/C=C/C(=O)NCC1=CCC(F)C=C1)C(=O)NCC1C=CC(F)=CC1.
What is the InChIKey of (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide?
The InChIKey is XOOKYMJOBMYYKH-MDWZMJQESA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-2-3-18(22(28)26-15-17-6-11-20(24)12-7-17)8-13-21(27)25-14-16-4-9-19(23)10-5-16/h2,4-6,8-9,11-13,17-19H,1,3,7,10,14-15H2,(H,25,27)(H,26,28)/b13-8+.
What are the key properties of (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide?
(E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide has a molecular weight of 388.46 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-N'-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-prop-2-enylpent-2-enediamide is sourced from PubChem (CID 143911664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).