5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione

C48H40FNO5 — CID 166717257

IUPAC5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1
InChIInChI=1S/C48H40FNO5/c1-6-7-26-54-34-22-14-30(15-23-34)48(29-12-20-33(53-5)21-13-29)25-24-37-43-40(35-10-8-9-11-36(35)44(37)55-48)41-38(47(43,3)4)27-28(2)39-42(41)46(52)50(45(39)51)32-18-16-31(49)17-19-32/h8-25,27H,6-7,26H2,1-5H3
InChIKeyQDCXVUNJBYEASX-UHFFFAOYSA-N
MW729.85 g/mol
LogP10.93
Rot. Bonds8

About 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione

5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione (PubChem CID 166717257) has the molecular formula C48H40FNO5 and a molecular weight of 729.85 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione
PubChem CID166717257
Molecular FormulaC48H40FNO5
Molecular Weight729.85 g/mol
Exact Mass729.29
IUPAC Name5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1
InChIInChI=1S/C48H40FNO5/c1-6-7-26-54-34-22-14-30(15-23-34)48(29-12-20-33(53-5)21-13-29)25-24-37-43-40(35-10-8-9-11-36(35)44(37)55-48)41-38(47(43,3)4)27-28(2)39-42(41)46(52)50(45(39)51)32-18-16-31(49)17-19-32/h8-25,27H,6-7,26H2,1-5H3
InChIKeyQDCXVUNJBYEASX-UHFFFAOYSA-N
XLogP10.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione?
The IUPAC name of 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione (CID 166717257) is 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione.
What is the SMILES notation for 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione?
The canonical SMILES for 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione is CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione?
The InChIKey is QDCXVUNJBYEASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40FNO5/c1-6-7-26-54-34-22-14-30(15-23-34)48(29-12-20-33(53-5)21-13-29)25-24-37-43-40(35-10-8-9-11-36(35)44(37)55-48)41-38(47(43,3)4)27-28(2)39-42(41)46(52)50(45(39)51)32-18-16-31(49)17-19-32/h8-25,27H,6-7,26H2,1-5H3.
What are the key properties of 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione?
5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione has a molecular weight of 729.85 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione is sourced from PubChem (CID 166717257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).