21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

C44H38O4 — CID 169307143

About 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (PubChem CID 169307143) has the molecular formula C44H38O4 and a molecular weight of 630.78 g/mol. Its IUPAC name is 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
• PubChem CID: 169307143
• Molecular Formula: C44H38O4
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.28
• IUPAC Name: 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
• SMILES: CCC1(CC)c2ccccc2-c2c1c1c(c3cc(Oc4ccccc4)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
• InChI: InChI=1S/C44H38O4/c1-5-43(6-2)39-15-11-10-14-36(39)40-35-25-24-34(47-33-12-8-7-9-13-33)28-38(35)42-37(41(40)43)26-27-44(48-42,29-16-20-31(45-3)21-17-29)30-18-22-32(46-4)23-19-30/h7-28H,5-6H2,1-4H3
• InChIKey: COZJQIPXJPTGGO-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

The IUPAC name of 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (CID 169307143) is 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.

What is the SMILES notation for 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

The canonical SMILES for 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is CCC1(CC)c2ccccc2-c2c1c1c(c3cc(Oc4ccccc4)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.

What is the InChIKey of 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

The InChIKey is COZJQIPXJPTGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O4/c1-5-43(6-2)39-15-11-10-14-36(39)40-35-25-24-34(47-33-12-8-7-9-13-33)28-38(35)42-37(41(40)43)26-27-44(48-42,29-16-20-31(45-3)21-17-29)30-18-22-32(46-4)23-19-30/h7-28H,5-6H2,1-4H3.

What are the key properties of 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?

21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene has a molecular weight of 630.78 g/mol, XLogP of 11.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 169307143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).