4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline

C23H21ClN2O3 — CID 139214813

IUPAC4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
SMILESCOc1cc(OC)c2c(c1)OC(c1ccccc1)C/C2=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c1-27-18-12-21(28-2)23-19(26-25-17-10-8-16(24)9-11-17)14-20(29-22(23)13-18)15-6-4-3-5-7-15/h3-13,20,25H,14H2,1-2H3/b26-19+
InChIKeySFEPHNIZBODCRS-LGUFXXKBSA-N
MW408.89 g/mol
LogP5.70
Rot. Bonds5

About 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline

4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline (PubChem CID 139214813) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
PubChem CID139214813
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
SMILESCOc1cc(OC)c2c(c1)OC(c1ccccc1)C/C2=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c1-27-18-12-21(28-2)23-19(26-25-17-10-8-16(24)9-11-17)14-20(29-22(23)13-18)15-6-4-3-5-7-15/h3-13,20,25H,14H2,1-2H3/b26-19+
InChIKeySFEPHNIZBODCRS-LGUFXXKBSA-N
XLogP5.70
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
The IUPAC name of 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline (CID 139214813) is 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
The canonical SMILES for 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline is COc1cc(OC)c2c(c1)OC(c1ccccc1)C/C2=N\Nc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
The InChIKey is SFEPHNIZBODCRS-LGUFXXKBSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-27-18-12-21(28-2)23-19(26-25-17-10-8-16(24)9-11-17)14-20(29-22(23)13-18)15-6-4-3-5-7-15/h3-13,20,25H,14H2,1-2H3/b26-19+.
What are the key properties of 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline has a molecular weight of 408.89 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline is sourced from PubChem (CID 139214813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).