N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide

C23H19ClN2O — CID 118715794

IUPACN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc2ccccc12
InChIInChI=1S/C23H19ClN2O/c24-22-18(11-5-9-17-8-2-4-13-20(17)22)15-25-26-23(27)21-14-6-10-16-7-1-3-12-19(16)21/h1-4,6-8,10,12-15H,5,9,11H2,(H,26,27)/b25-15+
InChIKeyAMWPSFOFBGXSTL-MFKUBSTISA-N
MW374.87 g/mol
LogP5.54
Rot. Bonds3

About N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide

N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide (PubChem CID 118715794) has the molecular formula C23H19ClN2O and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide
PubChem CID118715794
Molecular FormulaC23H19ClN2O
Molecular Weight374.87 g/mol
Exact Mass374.12
IUPAC NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc2ccccc12
InChIInChI=1S/C23H19ClN2O/c24-22-18(11-5-9-17-8-2-4-13-20(17)22)15-25-26-23(27)21-14-6-10-16-7-1-3-12-19(16)21/h1-4,6-8,10,12-15H,5,9,11H2,(H,26,27)/b25-15+
InChIKeyAMWPSFOFBGXSTL-MFKUBSTISA-N
XLogP5.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide (CID 118715794) is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide is O=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc2ccccc12.
What is the InChIKey of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide?
The InChIKey is AMWPSFOFBGXSTL-MFKUBSTISA-N. The full InChI is InChI=1S/C23H19ClN2O/c24-22-18(11-5-9-17-8-2-4-13-20(17)22)15-25-26-23(27)21-14-6-10-16-7-1-3-12-19(16)21/h1-4,6-8,10,12-15H,5,9,11H2,(H,26,27)/b25-15+.
What are the key properties of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide?
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 118715794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).