3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

C25H18ClN3O2 — CID 20953414

IUPAC3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESCc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c3c2cnc2cc4c(cc23)OCO4)cc1
InChIInChI=1S/C25H18ClN3O2/c1-14-3-6-16(7-4-14)24-19-12-27-21-11-23-22(30-13-31-23)10-18(21)25(19)29(28-24)17-8-5-15(2)20(26)9-17/h3-12H,13H2,1-2H3
InChIKeyQTSWWEIEMZFROH-UHFFFAOYSA-N
MW427.89 g/mol
LogP6.24
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene

3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (PubChem CID 20953414) has the molecular formula C25H18ClN3O2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
PubChem CID20953414
Molecular FormulaC25H18ClN3O2
Molecular Weight427.89 g/mol
Exact Mass427.11
IUPAC Name3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene
SMILESCc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c3c2cnc2cc4c(cc23)OCO4)cc1
InChIInChI=1S/C25H18ClN3O2/c1-14-3-6-16(7-4-14)24-19-12-27-21-11-23-22(30-13-31-23)10-18(21)25(19)29(28-24)17-8-5-15(2)20(26)9-17/h3-12H,13H2,1-2H3
InChIKeyQTSWWEIEMZFROH-UHFFFAOYSA-N
XLogP6.24
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene (CID 20953414) is 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is Cc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c3c2cnc2cc4c(cc23)OCO4)cc1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
The InChIKey is QTSWWEIEMZFROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2/c1-14-3-6-16(7-4-14)24-19-12-27-21-11-23-22(30-13-31-23)10-18(21)25(19)29(28-24)17-8-5-15(2)20(26)9-17/h3-12H,13H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene?
3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene has a molecular weight of 427.89 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),4,7,9,11(15)-hexaene is sourced from PubChem (CID 20953414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).