4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline

C21H28ClNO — CID 166763754

IUPAC4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline
SMILESC=C(OCC1CCCCC1)N(/C(C)=C/C=C\C)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO/c1-4-5-9-17(2)23(21-14-12-20(22)13-15-21)18(3)24-16-19-10-7-6-8-11-19/h4-5,9,12-15,19H,3,6-8,10-11,16H2,1-2H3/b5-4-,17-9+
InChIKeyODPBABOJDXQIHP-JHDPWQDNSA-N
MW345.91 g/mol
LogP6.69
Rot. Bonds7

About 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline

4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline (PubChem CID 166763754) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline
PubChem CID166763754
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline
SMILESC=C(OCC1CCCCC1)N(/C(C)=C/C=C\C)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO/c1-4-5-9-17(2)23(21-14-12-20(22)13-15-21)18(3)24-16-19-10-7-6-8-11-19/h4-5,9,12-15,19H,3,6-8,10-11,16H2,1-2H3/b5-4-,17-9+
InChIKeyODPBABOJDXQIHP-JHDPWQDNSA-N
XLogP6.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.91
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline?
The IUPAC name of 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline (CID 166763754) is 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline.
What is the SMILES notation for 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline?
The canonical SMILES for 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline is C=C(OCC1CCCCC1)N(/C(C)=C/C=C\C)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline?
The InChIKey is ODPBABOJDXQIHP-JHDPWQDNSA-N. The full InChI is InChI=1S/C21H28ClNO/c1-4-5-9-17(2)23(21-14-12-20(22)13-15-21)18(3)24-16-19-10-7-6-8-11-19/h4-5,9,12-15,19H,3,6-8,10-11,16H2,1-2H3/b5-4-,17-9+.
What are the key properties of 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline?
4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline has a molecular weight of 345.91 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(cyclohexylmethoxy)ethenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]aniline is sourced from PubChem (CID 166763754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).