2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]

C38H27NO2 — CID 134353475

About 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]

2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline] (PubChem CID 134353475) has the molecular formula C38H27NO2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline].

Molecular Properties

• Compound Name: 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]
• PubChem CID: 134353475
• Molecular Formula: C38H27NO2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]
• SMILES: C=C/C=C\C1=C(C)C2(c3ccccc3Oc3cc4oc5ccccc5c4cc32)c2ccccc2N1c1ccccc1
• InChI: InChI=1S/C38H27NO2/c1-3-4-19-32-25(2)38(29-17-9-11-20-33(29)39(32)26-14-6-5-7-15-26)30-18-10-13-22-35(30)41-37-24-36-28(23-31(37)38)27-16-8-12-21-34(27)40-36/h3-24H,1H2,2H3/b19-4-
• InChIKey: DYNRDPKMESIYOE-PVOVUMCXSA-N
• XLogP: 10.19
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]?

The IUPAC name of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline] (CID 134353475) is 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline].

What is the SMILES notation for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]?

The canonical SMILES for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline] is C=C/C=C\C1=C(C)C2(c3ccccc3Oc3cc4oc5ccccc5c4cc32)c2ccccc2N1c1ccccc1.

What is the InChIKey of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]?

The InChIKey is DYNRDPKMESIYOE-PVOVUMCXSA-N. The full InChI is InChI=1S/C38H27NO2/c1-3-4-19-32-25(2)38(29-17-9-11-20-33(29)39(32)26-14-6-5-7-15-26)30-18-10-13-22-35(30)41-37-24-36-28(23-31(37)38)27-16-8-12-21-34(27)40-36/h3-24H,1H2,2H3/b19-4-.

What are the key properties of 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline]?

2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline] has a molecular weight of 529.64 g/mol, XLogP of 10.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-1'-phenylspiro[10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,4'-quinoline] is sourced from PubChem (CID 134353475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).