4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde

C38H25F6NO5 — CID 171058434

IUPAC4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde
SMILESCc1cc(OCCCn2c(=O)c3ccc4oc5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc(C)c1C=O
InChIInChI=1S/C38H25F6NO5/c1-19-12-25(13-20(2)30(19)18-46)49-11-3-10-45-35(47)27-6-5-26-29-16-21(22-14-23(37(39,40)41)17-24(15-22)38(42,43)44)4-8-31(29)50-32-9-7-28(36(45)48)33(27)34(26)32/h4-9,12-18H,3,10-11H2,1-2H3
InChIKeyFFJRFJICRIJZNB-UHFFFAOYSA-N
MW689.61 g/mol
LogP9.46
Rot. Bonds7

About 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde

4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde (PubChem CID 171058434) has the molecular formula C38H25F6NO5 and a molecular weight of 689.61 g/mol. Its IUPAC name is 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde
PubChem CID171058434
Molecular FormulaC38H25F6NO5
Molecular Weight689.61 g/mol
Exact Mass689.16
IUPAC Name4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde
SMILESCc1cc(OCCCn2c(=O)c3ccc4oc5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc(C)c1C=O
InChIInChI=1S/C38H25F6NO5/c1-19-12-25(13-20(2)30(19)18-46)49-11-3-10-45-35(47)27-6-5-26-29-16-21(22-14-23(37(39,40)41)17-24(15-22)38(42,43)44)4-8-31(29)50-32-9-7-28(36(45)48)33(27)34(26)32/h4-9,12-18H,3,10-11H2,1-2H3
InChIKeyFFJRFJICRIJZNB-UHFFFAOYSA-N
XLogP9.46
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.61
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde?
The IUPAC name of 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde (CID 171058434) is 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde.
What is the SMILES notation for 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde?
The canonical SMILES for 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde is Cc1cc(OCCCn2c(=O)c3ccc4oc5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc(C)c1C=O.
What is the InChIKey of 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde?
The InChIKey is FFJRFJICRIJZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F6NO5/c1-19-12-25(13-20(2)30(19)18-46)49-11-3-10-45-35(47)27-6-5-26-29-16-21(22-14-23(37(39,40)41)17-24(15-22)38(42,43)44)4-8-31(29)50-32-9-7-28(36(45)48)33(27)34(26)32/h4-9,12-18H,3,10-11H2,1-2H3.
What are the key properties of 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde?
4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde has a molecular weight of 689.61 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]propoxy]-2,6-dimethylbenzaldehyde is sourced from PubChem (CID 171058434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).