2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene

C41H34O5 — CID 159404490

IUPAC2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene
SMILESO=C1c2ccc(cc2)CCCCOc2ccc(cc2)Oc2ccc1cc2.c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C23H20O3.C18H14O2/c24-23-18-6-4-17(5-7-18)3-1-2-16-25-20-12-14-22(15-13-20)26-21-10-8-19(23)9-11-21;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h4-15H,1-3,16H2;1-14H
InChIKeyLNTVLBFFELPRSV-UHFFFAOYSA-N
MW606.72 g/mol
LogP10.70
Rot. Bonds4

About 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene

2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene (PubChem CID 159404490) has the molecular formula C41H34O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene.

Molecular Properties

Compound Name2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene
PubChem CID159404490
Molecular FormulaC41H34O5
Molecular Weight606.72 g/mol
Exact Mass606.24
IUPAC Name2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene
SMILESO=C1c2ccc(cc2)CCCCOc2ccc(cc2)Oc2ccc1cc2.c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C23H20O3.C18H14O2/c24-23-18-6-4-17(5-7-18)3-1-2-16-25-20-12-14-22(15-13-20)26-21-10-8-19(23)9-11-21;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h4-15H,1-3,16H2;1-14H
InChIKeyLNTVLBFFELPRSV-UHFFFAOYSA-N
XLogP10.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene?
The IUPAC name of 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene (CID 159404490) is 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene.
What is the SMILES notation for 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene?
The canonical SMILES for 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene is O=C1c2ccc(cc2)CCCCOc2ccc(cc2)Oc2ccc1cc2.c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene?
The InChIKey is LNTVLBFFELPRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3.C18H14O2/c24-23-18-6-4-17(5-7-18)3-1-2-16-25-20-12-14-22(15-13-20)26-21-10-8-19(23)9-11-21;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h4-15H,1-3,16H2;1-14H.
What are the key properties of 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene?
2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene has a molecular weight of 606.72 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dioxatetracyclo[15.2.2.23,6.28,11]pentacosa-1(19),3(25),4,6(24),8(23),9,11(22),17,20-nonaen-7-one;1,4-diphenoxybenzene is sourced from PubChem (CID 159404490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).