[4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate

C38H37NO4 — CID 123342098

IUPAC[4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate
SMILESCCC(C)CC(C)=CC=C(C)c1ccc(OC(=O)c2ccc(OCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H37NO4/c1-5-27(2)24-28(3)6-7-29(4)31-12-22-37(23-13-31)43-38(40)34-16-20-36(21-17-34)42-26-41-35-18-14-33(15-19-35)32-10-8-30(25-39)9-11-32/h6-23,27H,5,24,26H2,1-4H3
InChIKeyAJIHIHFINGHSHK-UHFFFAOYSA-N
MW571.72 g/mol
LogP9.65
Rot. Bonds12

About [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate

[4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate (PubChem CID 123342098) has the molecular formula C38H37NO4 and a molecular weight of 571.72 g/mol. Its IUPAC name is [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate.

Molecular Properties

Compound Name[4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate
PubChem CID123342098
Molecular FormulaC38H37NO4
Molecular Weight571.72 g/mol
Exact Mass571.27
IUPAC Name[4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate
SMILESCCC(C)CC(C)=CC=C(C)c1ccc(OC(=O)c2ccc(OCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H37NO4/c1-5-27(2)24-28(3)6-7-29(4)31-12-22-37(23-13-31)43-38(40)34-16-20-36(21-17-34)42-26-41-35-18-14-33(15-19-35)32-10-8-30(25-39)9-11-32/h6-23,27H,5,24,26H2,1-4H3
InChIKeyAJIHIHFINGHSHK-UHFFFAOYSA-N
XLogP9.65
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate with MolForge

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Related Compounds

(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 158247911
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate?
The IUPAC name of [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate (CID 123342098) is [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate.
What is the SMILES notation for [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate?
The canonical SMILES for [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate is CCC(C)CC(C)=CC=C(C)c1ccc(OC(=O)c2ccc(OCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate?
The InChIKey is AJIHIHFINGHSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO4/c1-5-27(2)24-28(3)6-7-29(4)31-12-22-37(23-13-31)43-38(40)34-16-20-36(21-17-34)42-26-41-35-18-14-33(15-19-35)32-10-8-30(25-39)9-11-32/h6-23,27H,5,24,26H2,1-4H3.
What are the key properties of [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate?
[4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate has a molecular weight of 571.72 g/mol, XLogP of 9.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate is sourced from PubChem (CID 123342098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).