4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid

C44H23F12NO5 — CID 164906663

IUPAC4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-n2c(=O)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4oc5ccccc5c5c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc(c2=O)c3c45)cc1
InChIInChI=1S/C44H23F12NO5/c45-41(46,47)23-12-21(13-24(16-23)42(48,49)50)29-18-31-36-32(40(61)57(39(31)60)27-10-8-20(9-11-27)4-3-7-34(58)59)19-30(38-37(36)35(29)28-5-1-2-6-33(28)62-38)22-14-25(43(51,52)53)17-26(15-22)44(54,55)56/h1-2,5-6,8-19H,3-4,7H2,(H,58,59)
InChIKeyGXDSOSGBBWEOJU-UHFFFAOYSA-N
MW873.65 g/mol
LogP12.66
Rot. Bonds7

About 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid

4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid (PubChem CID 164906663) has the molecular formula C44H23F12NO5 and a molecular weight of 873.65 g/mol. Its IUPAC name is 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid
PubChem CID164906663
Molecular FormulaC44H23F12NO5
Molecular Weight873.65 g/mol
Exact Mass873.14
IUPAC Name4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-n2c(=O)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4oc5ccccc5c5c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc(c2=O)c3c45)cc1
InChIInChI=1S/C44H23F12NO5/c45-41(46,47)23-12-21(13-24(16-23)42(48,49)50)29-18-31-36-32(40(61)57(39(31)60)27-10-8-20(9-11-27)4-3-7-34(58)59)19-30(38-37(36)35(29)28-5-1-2-6-33(28)62-38)22-14-25(43(51,52)53)17-26(15-22)44(54,55)56/h1-2,5-6,8-19H,3-4,7H2,(H,58,59)
InChIKeyGXDSOSGBBWEOJU-UHFFFAOYSA-N
XLogP12.66
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.65
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid (CID 164906663) is 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid is O=C(O)CCCc1ccc(-n2c(=O)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4oc5ccccc5c5c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc(c2=O)c3c45)cc1.
What is the InChIKey of 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid?
The InChIKey is GXDSOSGBBWEOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23F12NO5/c45-41(46,47)23-12-21(13-24(16-23)42(48,49)50)29-18-31-36-32(40(61)57(39(31)60)27-10-8-20(9-11-27)4-3-7-34(58)59)19-30(38-37(36)35(29)28-5-1-2-6-33(28)62-38)22-14-25(43(51,52)53)17-26(15-22)44(54,55)56/h1-2,5-6,8-19H,3-4,7H2,(H,58,59).
What are the key properties of 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid?
4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid has a molecular weight of 873.65 g/mol, XLogP of 12.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10,18-bis[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-14-yl]phenyl]butanoic acid is sourced from PubChem (CID 164906663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).