2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate

C22H20N2O4 — CID 59899415

IUPAC2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc2c(c1)c1ccccc1n2CCOC)C(=O)OCC(C)=O
InChIInChI=1S/C22H20N2O4/c1-15(25)14-28-22(26)19(23-2)13-16-8-9-21-18(12-16)17-6-4-5-7-20(17)24(21)10-11-27-3/h4-9,12-13H,10-11,14H2,1,3H3/b19-13-
InChIKeyOZURSALEETYJHB-UYRXBGFRSA-N
MW376.41 g/mol
LogP3.83
Rot. Bonds7

About 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate

2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate (PubChem CID 59899415) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate
PubChem CID59899415
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc2c(c1)c1ccccc1n2CCOC)C(=O)OCC(C)=O
InChIInChI=1S/C22H20N2O4/c1-15(25)14-28-22(26)19(23-2)13-16-8-9-21-18(12-16)17-6-4-5-7-20(17)24(21)10-11-27-3/h4-9,12-13H,10-11,14H2,1,3H3/b19-13-
InChIKeyOZURSALEETYJHB-UYRXBGFRSA-N
XLogP3.83
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
The IUPAC name of 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate (CID 59899415) is 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate.
What is the SMILES notation for 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
The canonical SMILES for 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate is [C-]#[N+]/C(=C\c1ccc2c(c1)c1ccccc1n2CCOC)C(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
The InChIKey is OZURSALEETYJHB-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15(25)14-28-22(26)19(23-2)13-16-8-9-21-18(12-16)17-6-4-5-7-20(17)24(21)10-11-27-3/h4-9,12-13H,10-11,14H2,1,3H3/b19-13-.
What are the key properties of 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (Z)-2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate is sourced from PubChem (CID 59899415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).