5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide

C26H26Cl2N2O — CID 118715777

IUPAC5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N\NC(=O)C1=C(Cl)c3ccccc3CCC1)CCC2
InChIInChI=1S/C26H26Cl2N2O/c1-16-13-19-9-5-10-20(24(27)23(19)14-17(16)2)15-29-30-26(31)22-12-6-8-18-7-3-4-11-21(18)25(22)28/h3-4,7,11,13-15H,5-6,8-10,12H2,1-2H3,(H,30,31)/b29-15-
InChIKeyYECZRALHQFTSIE-FDVSRXAVSA-N
MW453.41 g/mol
LogP6.68
Rot. Bonds3

About 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide

5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide (PubChem CID 118715777) has the molecular formula C26H26Cl2N2O and a molecular weight of 453.41 g/mol. Its IUPAC name is 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
PubChem CID118715777
Molecular FormulaC26H26Cl2N2O
Molecular Weight453.41 g/mol
Exact Mass452.14
IUPAC Name5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N\NC(=O)C1=C(Cl)c3ccccc3CCC1)CCC2
InChIInChI=1S/C26H26Cl2N2O/c1-16-13-19-9-5-10-20(24(27)23(19)14-17(16)2)15-29-30-26(31)22-12-6-8-18-7-3-4-11-21(18)25(22)28/h3-4,7,11,13-15H,5-6,8-10,12H2,1-2H3,(H,30,31)/b29-15-
InChIKeyYECZRALHQFTSIE-FDVSRXAVSA-N
XLogP6.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.68
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 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
The IUPAC name of 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide (CID 118715777) is 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide.
What is the SMILES notation for 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
The canonical SMILES for 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide is Cc1cc2c(cc1C)C(Cl)=C(/C=N\NC(=O)C1=C(Cl)c3ccccc3CCC1)CCC2.
What is the InChIKey of 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
The InChIKey is YECZRALHQFTSIE-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H26Cl2N2O/c1-16-13-19-9-5-10-20(24(27)23(19)14-17(16)2)15-29-30-26(31)22-12-6-8-18-7-3-4-11-21(18)25(22)28/h3-4,7,11,13-15H,5-6,8-10,12H2,1-2H3,(H,30,31)/b29-15-.
What are the key properties of 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide has a molecular weight of 453.41 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide is sourced from PubChem (CID 118715777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).