(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile

C29H29N3O — CID 59042749

IUPAC(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile
SMILESCCCCN1/C(=C/C=C/C=C(C#N)/C(=C(/C)C#N)c2ccc(C)cc2)Oc2ccc(C)cc21
InChIInChI=1S/C29H29N3O/c1-5-6-17-32-26-18-22(3)13-16-27(26)33-28(32)10-8-7-9-25(20-31)29(23(4)19-30)24-14-11-21(2)12-15-24/h7-16,18H,5-6,17H2,1-4H3/b8-7+,25-9+,28-10-,29-23-
InChIKeyVVNWHBJVQCNGHD-SIODOKIKSA-N
MW435.57 g/mol
LogP7.15
Rot. Bonds7

About (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile

(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile (PubChem CID 59042749) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile.

Molecular Properties

Compound Name(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile
PubChem CID59042749
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile
SMILESCCCCN1/C(=C/C=C/C=C(C#N)/C(=C(/C)C#N)c2ccc(C)cc2)Oc2ccc(C)cc21
InChIInChI=1S/C29H29N3O/c1-5-6-17-32-26-18-22(3)13-16-27(26)33-28(32)10-8-7-9-25(20-31)29(23(4)19-30)24-14-11-21(2)12-15-24/h7-16,18H,5-6,17H2,1-4H3/b8-7+,25-9+,28-10-,29-23-
InChIKeyVVNWHBJVQCNGHD-SIODOKIKSA-N
XLogP7.15
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile?
The IUPAC name of (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile (CID 59042749) is (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile.
What is the SMILES notation for (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile?
The canonical SMILES for (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile is CCCCN1/C(=C/C=C/C=C(C#N)/C(=C(/C)C#N)c2ccc(C)cc2)Oc2ccc(C)cc21.
What is the InChIKey of (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile?
The InChIKey is VVNWHBJVQCNGHD-SIODOKIKSA-N. The full InChI is InChI=1S/C29H29N3O/c1-5-6-17-32-26-18-22(3)13-16-27(26)33-28(32)10-8-7-9-25(20-31)29(23(4)19-30)24-14-11-21(2)12-15-24/h7-16,18H,5-6,17H2,1-4H3/b8-7+,25-9+,28-10-,29-23-.
What are the key properties of (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile?
(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile has a molecular weight of 435.57 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile is sourced from PubChem (CID 59042749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).