ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one

C32H40N2O — CID 142897756

IUPACethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one
SMILESC=C(NCc1ccc(C)cc1)/C(=C\C(=C)C(/C=C\C)=N/C(=C)c1ccc(C)cc1)C(=O)CC.CC
InChIInChI=1S/C30H34N2O.C2H6/c1-8-10-29(32-24(6)27-17-13-22(4)14-18-27)23(5)19-28(30(33)9-2)25(7)31-20-26-15-11-21(3)12-16-26;1-2/h8,10-19,31H,5-7,9,20H2,1-4H3;1-2H3/b10-8-,28-19-,32-29+;
InChIKeyKBMKXLGBLFGJQD-RVJWULPSSA-N
MW468.69 g/mol
LogP8.08
Rot. Bonds11

About ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one

ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one (PubChem CID 142897756) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one.

Molecular Properties

Compound Nameethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one
PubChem CID142897756
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Nameethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one
SMILESC=C(NCc1ccc(C)cc1)/C(=C\C(=C)C(/C=C\C)=N/C(=C)c1ccc(C)cc1)C(=O)CC.CC
InChIInChI=1S/C30H34N2O.C2H6/c1-8-10-29(32-24(6)27-17-13-22(4)14-18-27)23(5)19-28(30(33)9-2)25(7)31-20-26-15-11-21(3)12-16-26;1-2/h8,10-19,31H,5-7,9,20H2,1-4H3;1-2H3/b10-8-,28-19-,32-29+;
InChIKeyKBMKXLGBLFGJQD-RVJWULPSSA-N
XLogP8.08
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[[(2Z,5Z)-4-[1-[4-(3-oxo-3-phenylprop-1-en-2-yl)phenyl]ethenylimino]hepta-2,5-dien-3-yl]amino]hept-3-en-2-one
CID 142917086
N-[(4-methylphenyl)methyl]butanamide
CID 835678
(Z)-4-(ethylideneamino)-2-methylidene-N-[(4-methylphenyl)methyl]-5-oxohex-3-enamide
CID 142891391
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
3-(dipropylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019798
4-[(4-methylphenyl)methylamino]pent-3-en-2-one
CID 4854696
4-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 62167130
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
1-[(4-methylphenyl)methyl]-3-(2-oxoethyl)urea
CID 117235569
4-[ethylsulfonyl(methyl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 21368424

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one?
The IUPAC name of ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one (CID 142897756) is ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one.
What is the SMILES notation for ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one?
The canonical SMILES for ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one is C=C(NCc1ccc(C)cc1)/C(=C\C(=C)C(/C=C\C)=N/C(=C)c1ccc(C)cc1)C(=O)CC.CC.
What is the InChIKey of ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one?
The InChIKey is KBMKXLGBLFGJQD-RVJWULPSSA-N. The full InChI is InChI=1S/C30H34N2O.C2H6/c1-8-10-29(32-24(6)27-17-13-22(4)14-18-27)23(5)19-28(30(33)9-2)25(7)31-20-26-15-11-21(3)12-16-26;1-2/h8,10-19,31H,5-7,9,20H2,1-4H3;1-2H3/b10-8-,28-19-,32-29+;.
What are the key properties of ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one?
ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one has a molecular weight of 468.69 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,8Z)-6-methylidene-7-[1-(4-methylphenyl)ethenylimino]-4-[1-[(4-methylphenyl)methylamino]ethenyl]deca-4,8-dien-3-one is sourced from PubChem (CID 142897756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).