2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline

C30H28N4O5 — CID 90735165

IUPAC2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline
SMILESC1=CCCC(CC2=COCC(=Nc3nnc(-c4ccccc4NC(Cc4ccccc4)C4=COCO4)o3)O2)=C1
InChIInChI=1S/C30H28N4O5/c1-3-9-21(10-4-1)15-23-17-35-19-28(38-23)32-30-34-33-29(39-30)24-13-7-8-14-25(24)31-26(27-18-36-20-37-27)16-22-11-5-2-6-12-22/h1-3,5-9,11-14,17-18,26,31H,4,10,15-16,19-20H2
InChIKeyBEQAECBLECUMRL-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.19
Rot. Bonds9

About 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline

2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline (PubChem CID 90735165) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline.

Molecular Properties

Compound Name2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline
PubChem CID90735165
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline
SMILESC1=CCCC(CC2=COCC(=Nc3nnc(-c4ccccc4NC(Cc4ccccc4)C4=COCO4)o3)O2)=C1
InChIInChI=1S/C30H28N4O5/c1-3-9-21(10-4-1)15-23-17-35-19-28(38-23)32-30-34-33-29(39-30)24-13-7-8-14-25(24)31-26(27-18-36-20-37-27)16-22-11-5-2-6-12-22/h1-3,5-9,11-14,17-18,26,31H,4,10,15-16,19-20H2
InChIKeyBEQAECBLECUMRL-UHFFFAOYSA-N
XLogP6.19
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline?
The IUPAC name of 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline (CID 90735165) is 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline.
What is the SMILES notation for 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline?
The canonical SMILES for 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline is C1=CCCC(CC2=COCC(=Nc3nnc(-c4ccccc4NC(Cc4ccccc4)C4=COCO4)o3)O2)=C1.
What is the InChIKey of 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline?
The InChIKey is BEQAECBLECUMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-3-9-21(10-4-1)15-23-17-35-19-28(38-23)32-30-34-33-29(39-30)24-13-7-8-14-25(24)31-26(27-18-36-20-37-27)16-22-11-5-2-6-12-22/h1-3,5-9,11-14,17-18,26,31H,4,10,15-16,19-20H2.
What are the key properties of 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline?
2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline has a molecular weight of 524.58 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]amino]-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]aniline is sourced from PubChem (CID 90735165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).