[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate

C25H24ClNO3 — CID 90394362

IUPAC[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESC=C/C=C\C=C\Oc1cccc(C(C#N)OC(=O)C(c2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C25H24ClNO3/c1-4-5-6-7-15-29-22-10-8-9-20(16-22)23(17-27)30-25(28)24(18(2)3)19-11-13-21(26)14-12-19/h4-16,18,23-24H,1H2,2-3H3/b6-5-,15-7+
InChIKeyBKRSDTGXBCCYDD-LPWWCAIVSA-N
MW421.92 g/mol
LogP6.52
Rot. Bonds9

About [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate

[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 90394362) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID90394362
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESC=C/C=C\C=C\Oc1cccc(C(C#N)OC(=O)C(c2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C25H24ClNO3/c1-4-5-6-7-15-29-22-10-8-9-20(16-22)23(17-27)30-25(28)24(18(2)3)19-11-13-21(26)14-12-19/h4-16,18,23-24H,1H2,2-3H3/b6-5-,15-7+
InChIKeyBKRSDTGXBCCYDD-LPWWCAIVSA-N
XLogP6.52
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate
CID 54058320
[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
CID 13106591
1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54320640
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 169451341
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879

Frequently Asked Questions

What is the IUPAC name of [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 90394362) is [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate is C=C/C=C\C=C\Oc1cccc(C(C#N)OC(=O)C(c2ccc(Cl)cc2)C(C)C)c1.
What is the InChIKey of [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is BKRSDTGXBCCYDD-LPWWCAIVSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-4-5-6-7-15-29-22-10-8-9-20(16-22)23(17-27)30-25(28)24(18(2)3)19-11-13-21(26)14-12-19/h4-16,18,23-24H,1H2,2-3H3/b6-5-,15-7+.
What are the key properties of [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 421.92 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 90394362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).