(E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol

C21H22Cl2N2O — CID 144748718

IUPAC(E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol
SMILES[H]/N=C(CCN1c2ccc(Cl)cc2C(C)(C)c2cc(Cl)ccc21)\C(O)=C/C
InChIInChI=1S/C21H22Cl2N2O/c1-4-20(26)17(24)9-10-25-18-7-5-13(22)11-15(18)21(2,3)16-12-14(23)6-8-19(16)25/h4-8,11-12,24,26H,9-10H2,1-3H3/b20-4+,24-17-
InChIKeyQCCWBMMBMWCKOM-ADFSAKMESA-N
MW389.33 g/mol
LogP6.64
Rot. Bonds4

About (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol

(E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol (PubChem CID 144748718) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol.

Molecular Properties

Compound Name(E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol
PubChem CID144748718
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name(E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol
SMILES[H]/N=C(CCN1c2ccc(Cl)cc2C(C)(C)c2cc(Cl)ccc21)\C(O)=C/C
InChIInChI=1S/C21H22Cl2N2O/c1-4-20(26)17(24)9-10-25-18-7-5-13(22)11-15(18)21(2,3)16-12-14(23)6-8-19(16)25/h4-8,11-12,24,26H,9-10H2,1-3H3/b20-4+,24-17-
InChIKeyQCCWBMMBMWCKOM-ADFSAKMESA-N
XLogP6.64
TPSA47.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol?
The IUPAC name of (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol (CID 144748718) is (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol.
What is the SMILES notation for (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol?
The canonical SMILES for (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol is [H]/N=C(CCN1c2ccc(Cl)cc2C(C)(C)c2cc(Cl)ccc21)\C(O)=C/C.
What is the InChIKey of (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol?
The InChIKey is QCCWBMMBMWCKOM-ADFSAKMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-4-20(26)17(24)9-10-25-18-7-5-13(22)11-15(18)21(2,3)16-12-14(23)6-8-19(16)25/h4-8,11-12,24,26H,9-10H2,1-3H3/b20-4+,24-17-.
What are the key properties of (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol?
(E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol has a molecular weight of 389.33 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol is sourced from PubChem (CID 144748718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).