(2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C23H18Cl4N2O2 — CID 3252139

IUPAC(2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc(Cl)cc3Cl)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C23H18Cl4N2O2/c1-21(2)22(3)6-7-23(21,20(30)31-17-5-4-11(24)8-14(17)27)19-18(22)28-15-9-12(25)13(26)10-16(15)29-19/h4-5,8-10H,6-7H2,1-3H3
InChIKeyJJLNTCSSGQQUGV-UHFFFAOYSA-N
MW496.22 g/mol
LogP7.18
Rot. Bonds2

About (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

(2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 3252139) has the molecular formula C23H18Cl4N2O2 and a molecular weight of 496.22 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID3252139
Molecular FormulaC23H18Cl4N2O2
Molecular Weight496.22 g/mol
Exact Mass494.01
IUPAC Name(2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccc(Cl)cc3Cl)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C23H18Cl4N2O2/c1-21(2)22(3)6-7-23(21,20(30)31-17-5-4-11(24)8-14(17)27)19-18(22)28-15-9-12(25)13(26)10-16(15)29-19/h4-5,8-10H,6-7H2,1-3H3
InChIKeyJJLNTCSSGQQUGV-UHFFFAOYSA-N
XLogP7.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.22
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 3252139) is (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC12CCC(C(=O)Oc3ccc(Cl)cc3Cl)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.
What is the InChIKey of (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is JJLNTCSSGQQUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl4N2O2/c1-21(2)22(3)6-7-23(21,20(30)31-17-5-4-11(24)8-14(17)27)19-18(22)28-15-9-12(25)13(26)10-16(15)29-19/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
(2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 496.22 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 3252139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).