[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate

C34H34FN3O5 — CID 143777253

IUPAC[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate
SMILESC/C=C\C(F)=C/C(=C/C)N1Cc2c(-c3ccc(OC(=O)c4ccc(OC)cc4)cc3OC)ccc3c2N1C(=O)C(C)(C)N3
InChIInChI=1S/C34H34FN3O5/c1-7-9-22(35)18-23(8-2)37-20-28-26(16-17-29-31(28)38(37)33(40)34(3,4)36-29)27-15-14-25(19-30(27)42-6)43-32(39)21-10-12-24(41-5)13-11-21/h7-19,36H,20H2,1-6H3/b9-7-,22-18+,23-8-
InChIKeyJORMQMWOCCKAAS-PAQWFKQASA-N
MW583.66 g/mol
LogP7.19
Rot. Bonds8

About [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate

[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate (PubChem CID 143777253) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 g/mol. Its IUPAC name is [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate
PubChem CID143777253
Molecular FormulaC34H34FN3O5
Molecular Weight583.66 g/mol
Exact Mass583.25
IUPAC Name[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate
SMILESC/C=C\C(F)=C/C(=C/C)N1Cc2c(-c3ccc(OC(=O)c4ccc(OC)cc4)cc3OC)ccc3c2N1C(=O)C(C)(C)N3
InChIInChI=1S/C34H34FN3O5/c1-7-9-22(35)18-23(8-2)37-20-28-26(16-17-29-31(28)38(37)33(40)34(3,4)36-29)27-15-14-25(19-30(27)42-6)43-32(39)21-10-12-24(41-5)13-11-21/h7-19,36H,20H2,1-6H3/b9-7-,22-18+,23-8-
InChIKeyJORMQMWOCCKAAS-PAQWFKQASA-N
XLogP7.19
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate (CID 143777253) is [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate is C/C=C\C(F)=C/C(=C/C)N1Cc2c(-c3ccc(OC(=O)c4ccc(OC)cc4)cc3OC)ccc3c2N1C(=O)C(C)(C)N3.
What is the InChIKey of [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is JORMQMWOCCKAAS-PAQWFKQASA-N. The full InChI is InChI=1S/C34H34FN3O5/c1-7-9-22(35)18-23(8-2)37-20-28-26(16-17-29-31(28)38(37)33(40)34(3,4)36-29)27-15-14-25(19-30(27)42-6)43-32(39)21-10-12-24(41-5)13-11-21/h7-19,36H,20H2,1-6H3/b9-7-,22-18+,23-8-.
What are the key properties of [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate?
[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 583.66 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 143777253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).