2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate

C36H32N2O4 — CID 118491807

IUPAC2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c2ccccc2c2cc(-c3cccc4c5ccccc5n(CCOC(=O)C(=C)C)c34)ccc21
InChIInChI=1S/C36H32N2O4/c1-23(2)35(39)41-20-18-37-31-14-7-6-11-28(31)30-22-25(16-17-33(30)37)26-12-9-13-29-27-10-5-8-15-32(27)38(34(26)29)19-21-42-36(40)24(3)4/h5-17,22H,1,3,18-21H2,2,4H3
InChIKeyLSXDDEADVUULRZ-UHFFFAOYSA-N
MW556.66 g/mol
LogP7.81
Rot. Bonds9

About 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate

2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate (PubChem CID 118491807) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate
PubChem CID118491807
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Name2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c2ccccc2c2cc(-c3cccc4c5ccccc5n(CCOC(=O)C(=C)C)c34)ccc21
InChIInChI=1S/C36H32N2O4/c1-23(2)35(39)41-20-18-37-31-14-7-6-11-28(31)30-22-25(16-17-33(30)37)26-12-9-13-29-27-10-5-8-15-32(27)38(34(26)29)19-21-42-36(40)24(3)4/h5-17,22H,1,3,18-21H2,2,4H3
InChIKeyLSXDDEADVUULRZ-UHFFFAOYSA-N
XLogP7.81
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate (CID 118491807) is 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c2ccccc2c2cc(-c3cccc4c5ccccc5n(CCOC(=O)C(=C)C)c34)ccc21.
What is the InChIKey of 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is LSXDDEADVUULRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-23(2)35(39)41-20-18-37-31-14-7-6-11-28(31)30-22-25(16-17-33(30)37)26-12-9-13-29-27-10-5-8-15-32(27)38(34(26)29)19-21-42-36(40)24(3)4/h5-17,22H,1,3,18-21H2,2,4H3.
What are the key properties of 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate?
2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 556.66 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-[2-(2-methylprop-2-enoyloxy)ethyl]carbazol-1-yl]carbazol-9-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118491807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).