2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide

C23H23ClN2O3 — CID 137260537

IUPAC2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)/N=C1\C=CC2C(=C1)NC(=O)C1=C2CCCC1
InChIInChI=1S/C23H23ClN2O3/c1-23(2,29-16-10-7-14(24)8-11-16)22(28)25-15-9-12-18-17-5-3-4-6-19(17)21(27)26-20(18)13-15/h7-13,18H,3-6H2,1-2H3,(H,26,27)/b25-15+
InChIKeyLPFUDPHAILQPOR-MFKUBSTISA-N
MW410.90 g/mol
LogP4.54
Rot. Bonds3

About 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide

2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide (PubChem CID 137260537) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide
PubChem CID137260537
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)/N=C1\C=CC2C(=C1)NC(=O)C1=C2CCCC1
InChIInChI=1S/C23H23ClN2O3/c1-23(2,29-16-10-7-14(24)8-11-16)22(28)25-15-9-12-18-17-5-3-4-6-19(17)21(27)26-20(18)13-15/h7-13,18H,3-6H2,1-2H3,(H,26,27)/b25-15+
InChIKeyLPFUDPHAILQPOR-MFKUBSTISA-N
XLogP4.54
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide (CID 137260537) is 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)/N=C1\C=CC2C(=C1)NC(=O)C1=C2CCCC1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide?
The InChIKey is LPFUDPHAILQPOR-MFKUBSTISA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-23(2,29-16-10-7-14(24)8-11-16)22(28)25-15-9-12-18-17-5-3-4-6-19(17)21(27)26-20(18)13-15/h7-13,18H,3-6H2,1-2H3,(H,26,27)/b25-15+.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide?
2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide has a molecular weight of 410.90 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide is sourced from PubChem (CID 137260537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).