14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione

C27H16F3NO4 — CID 164906859

IUPAC14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione
SMILESO=c1c2ccc3oc4ccc(-c5ccc(C(F)(F)F)cc5)cc4c4ccc(c(=O)n1CCO)c2c34
InChIInChI=1S/C27H16F3NO4/c28-27(29,30)16-4-1-14(2-5-16)15-3-9-21-20(13-15)17-6-7-18-23-19(8-10-22(35-21)24(17)23)26(34)31(11-12-32)25(18)33/h1-10,13,32H,11-12H2
InChIKeyRSRLQPXVFUNBGN-UHFFFAOYSA-N
MW475.42 g/mol
LogP5.53
Rot. Bonds3

About 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione

14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione (PubChem CID 164906859) has the molecular formula C27H16F3NO4 and a molecular weight of 475.42 g/mol. Its IUPAC name is 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione.

Molecular Properties

Compound Name14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione
PubChem CID164906859
Molecular FormulaC27H16F3NO4
Molecular Weight475.42 g/mol
Exact Mass475.10
IUPAC Name14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione
SMILESO=c1c2ccc3oc4ccc(-c5ccc(C(F)(F)F)cc5)cc4c4ccc(c(=O)n1CCO)c2c34
InChIInChI=1S/C27H16F3NO4/c28-27(29,30)16-4-1-14(2-5-16)15-3-9-21-20(13-15)17-6-7-18-23-19(8-10-22(35-21)24(17)23)26(34)31(11-12-32)25(18)33/h1-10,13,32H,11-12H2
InChIKeyRSRLQPXVFUNBGN-UHFFFAOYSA-N
XLogP5.53
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione?
The IUPAC name of 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione (CID 164906859) is 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione.
What is the SMILES notation for 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione?
The canonical SMILES for 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione is O=c1c2ccc3oc4ccc(-c5ccc(C(F)(F)F)cc5)cc4c4ccc(c(=O)n1CCO)c2c34.
What is the InChIKey of 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione?
The InChIKey is RSRLQPXVFUNBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3NO4/c28-27(29,30)16-4-1-14(2-5-16)15-3-9-21-20(13-15)17-6-7-18-23-19(8-10-22(35-21)24(17)23)26(34)31(11-12-32)25(18)33/h1-10,13,32H,11-12H2.
What are the key properties of 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione?
14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione has a molecular weight of 475.42 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-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-octaene-13,15-dione is sourced from PubChem (CID 164906859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).