acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline

C28H32Cl2N2 — CID 143659517

IUPACacetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline
SMILESC#C.C=C(Nc1ccc(C)c(Cl)c1)C(C)/C=C(C)\C(=C/C)\N=C(/C)c1cccc(C)c1Cl
InChIInChI=1S/C26H30Cl2N2.C2H2/c1-8-25(30-21(7)23-11-9-10-17(3)26(23)28)19(5)14-18(4)20(6)29-22-13-12-16(2)24(27)15-22;1-2/h8-15,18,29H,6H2,1-5,7H3;1-2H/b19-14-,25-8+,30-21+;
InChIKeyUSWHTOFZOYWBET-BQKHNAFXSA-N
MW467.48 g/mol
LogP8.78
Rot. Bonds7

About acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline

acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline (PubChem CID 143659517) has the molecular formula C28H32Cl2N2 and a molecular weight of 467.48 g/mol. Its IUPAC name is acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline.

Molecular Properties

Compound Nameacetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline
PubChem CID143659517
Molecular FormulaC28H32Cl2N2
Molecular Weight467.48 g/mol
Exact Mass466.19
IUPAC Nameacetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline
SMILESC#C.C=C(Nc1ccc(C)c(Cl)c1)C(C)/C=C(C)\C(=C/C)\N=C(/C)c1cccc(C)c1Cl
InChIInChI=1S/C26H30Cl2N2.C2H2/c1-8-25(30-21(7)23-11-9-10-17(3)26(23)28)19(5)14-18(4)20(6)29-22-13-12-16(2)24(27)15-22;1-2/h8-15,18,29H,6H2,1-5,7H3;1-2H/b19-14-,25-8+,30-21+;
InChIKeyUSWHTOFZOYWBET-BQKHNAFXSA-N
XLogP8.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 144520267
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
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CID 17102027
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CID 4631406
2-amino-N-(3-chloro-4-methylphenyl)propanamide
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N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
(2,6-dimethylphenyl) N-(3-chloro-4-methylphenyl)carbamate
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1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline?
The IUPAC name of acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline (CID 143659517) is acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline.
What is the SMILES notation for acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline?
The canonical SMILES for acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline is C#C.C=C(Nc1ccc(C)c(Cl)c1)C(C)/C=C(C)\C(=C/C)\N=C(/C)c1cccc(C)c1Cl.
What is the InChIKey of acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline?
The InChIKey is USWHTOFZOYWBET-BQKHNAFXSA-N. The full InChI is InChI=1S/C26H30Cl2N2.C2H2/c1-8-25(30-21(7)23-11-9-10-17(3)26(23)28)19(5)14-18(4)20(6)29-22-13-12-16(2)24(27)15-22;1-2/h8-15,18,29H,6H2,1-5,7H3;1-2H/b19-14-,25-8+,30-21+;.
What are the key properties of acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline?
acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline has a molecular weight of 467.48 g/mol, XLogP of 8.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-chloro-N-[(4Z,6E)-6-[1-(2-chloro-3-methylphenyl)ethylideneamino]-3,5-dimethylocta-1,4,6-trien-2-yl]-4-methylaniline is sourced from PubChem (CID 143659517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).