(Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C38H21F3N2O — CID 144723616

IUPAC(Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-n2c3ccccc3c3ccc4c(ccc5c6ccccc6oc54)c32)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H21F3N2O/c39-38(40,41)26-13-11-24(12-14-26)25(22-42)21-23-9-15-27(16-10-23)43-34-7-3-1-5-28(34)30-17-20-33-31(36(30)43)18-19-32-29-6-2-4-8-35(29)44-37(32)33/h1-21H/b25-21+
InChIKeyKGJHJKIKVVCMRG-NJNXFGOHSA-N
MW578.59 g/mol
LogP10.92
Rot. Bonds3

About (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 144723616) has the molecular formula C38H21F3N2O and a molecular weight of 578.59 g/mol. Its IUPAC name is (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID144723616
Molecular FormulaC38H21F3N2O
Molecular Weight578.59 g/mol
Exact Mass578.16
IUPAC Name(Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-n2c3ccccc3c3ccc4c(ccc5c6ccccc6oc54)c32)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H21F3N2O/c39-38(40,41)26-13-11-24(12-14-26)25(22-42)21-23-9-15-27(16-10-23)43-34-7-3-1-5-28(34)30-17-20-33-31(36(30)43)18-19-32-29-6-2-4-8-35(29)44-37(32)33/h1-21H/b25-21+
InChIKeyKGJHJKIKVVCMRG-NJNXFGOHSA-N
XLogP10.92
TPSA41.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile 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 (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 144723616) is (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(-n2c3ccccc3c3ccc4c(ccc5c6ccccc6oc54)c32)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is KGJHJKIKVVCMRG-NJNXFGOHSA-N. The full InChI is InChI=1S/C38H21F3N2O/c39-38(40,41)26-13-11-24(12-14-26)25(22-42)21-23-9-15-27(16-10-23)43-34-7-3-1-5-28(34)30-17-20-33-31(36(30)43)18-19-32-29-6-2-4-8-35(29)44-37(32)33/h1-21H/b25-21+.
What are the key properties of (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 578.59 g/mol, XLogP of 10.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-15-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 144723616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).