ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one

C28H48N2O2 — CID 143859704

IUPACethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)N1CCCN(C(=O)C(/C=C\C)=C/C=C\C)CC1.CC.CC.CC
InChIInChI=1S/C22H30N2O2.3C2H6/c1-5-9-14-20(13-8-4)22(26)24-16-10-15-23(17-18-24)21(25)19(11-6-2)12-7-3;3*1-2/h5-9,11-14H,2,10,15-18H2,1,3-4H3;3*1-2H3/b9-5-,12-7-,13-8-,19-11+,20-14+;;;
InChIKeyMZMKYEVCDMSDTR-YBRNFGGFSA-N
MW444.70 g/mol
LogP6.89
Rot. Bonds6

About ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one

ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one (PubChem CID 143859704) has the molecular formula C28H48N2O2 and a molecular weight of 444.70 g/mol. Its IUPAC name is ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Nameethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one
PubChem CID143859704
Molecular FormulaC28H48N2O2
Molecular Weight444.70 g/mol
Exact Mass444.37
IUPAC Nameethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)N1CCCN(C(=O)C(/C=C\C)=C/C=C\C)CC1.CC.CC.CC
InChIInChI=1S/C22H30N2O2.3C2H6/c1-5-9-14-20(13-8-4)22(26)24-16-10-15-23(17-18-24)21(25)19(11-6-2)12-7-3;3*1-2/h5-9,11-14H,2,10,15-18H2,1,3-4H3;3*1-2H3/b9-5-,12-7-,13-8-,19-11+,20-14+;;;
InChIKeyMZMKYEVCDMSDTR-YBRNFGGFSA-N
XLogP6.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E,6Z,8E)-5-[(Z)-but-2-enylidene]-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraene
CID 145151868
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277
1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 142032724
4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide
CID 143501797
ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 144664030
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
(2E)-N-[(2E,4E,6Z)-3-hydroxyocta-2,4,6-trien-4-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 145162812
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
(E)-1-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidin-4-yl]-4-[(Z)-prop-1-enyl]oct-4-en-2-yn-1-one
CID 131965577
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one (CID 143859704) is ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one is C=C/C=C(\C=C/C)C(=O)N1CCCN(C(=O)C(/C=C\C)=C/C=C\C)CC1.CC.CC.CC.
What is the InChIKey of ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one?
The InChIKey is MZMKYEVCDMSDTR-YBRNFGGFSA-N. The full InChI is InChI=1S/C22H30N2O2.3C2H6/c1-5-9-14-20(13-8-4)22(26)24-16-10-15-23(17-18-24)21(25)19(11-6-2)12-7-3;3*1-2/h5-9,11-14H,2,10,15-18H2,1,3-4H3;3*1-2H3/b9-5-,12-7-,13-8-,19-11+,20-14+;;;.
What are the key properties of ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one?
ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one has a molecular weight of 444.70 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 143859704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).