2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one

C24H33ClN2O — CID 23365959

IUPAC2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCCCCCN(CCCCCC)c1ccc(/N=C2/C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C24H33ClN2O/c1-3-5-7-9-17-27(18-10-8-6-4-2)22-14-11-20(12-15-22)26-21-13-16-24(28)23(25)19-21/h11-16,19H,3-10,17-18H2,1-2H3/b26-21-
InChIKeyAMZKLVPRMJMPOI-QLYXXIJNSA-N
MW400.99 g/mol
LogP6.99
Rot. Bonds12

About 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one

2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 23365959) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID23365959
Molecular FormulaC24H33ClN2O
Molecular Weight400.99 g/mol
Exact Mass400.23
IUPAC Name2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCCCCCN(CCCCCC)c1ccc(/N=C2/C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C24H33ClN2O/c1-3-5-7-9-17-27(18-10-8-6-4-2)22-14-11-20(12-15-22)26-21-13-16-24(28)23(25)19-21/h11-16,19H,3-10,17-18H2,1-2H3/b26-21-
InChIKeyAMZKLVPRMJMPOI-QLYXXIJNSA-N
XLogP6.99
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one (CID 23365959) is 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one is CCCCCCN(CCCCCC)c1ccc(/N=C2/C=CC(=O)C(Cl)=C2)cc1.
What is the InChIKey of 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is AMZKLVPRMJMPOI-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H33ClN2O/c1-3-5-7-9-17-27(18-10-8-6-4-2)22-14-11-20(12-15-22)26-21-13-16-24(28)23(25)19-21/h11-16,19H,3-10,17-18H2,1-2H3/b26-21-.
What are the key properties of 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 400.99 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(dihexylamino)phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 23365959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).