ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate

C22H23ClN2O3 — CID 164822559

IUPACethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
SMILESC=C(C)c1ccc2c(=O)c3ccc(Cl)c(N(C)C)c3n(CC(=O)OCC)c2c1
InChIInChI=1S/C22H23ClN2O3/c1-6-28-19(26)12-25-18-11-14(13(2)3)7-8-15(18)22(27)16-9-10-17(23)21(20(16)25)24(4)5/h7-11H,2,6,12H2,1,3-5H3
InChIKeyMMDHIMVLAAKPRO-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.47
Rot. Bonds5

About ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate

ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate (PubChem CID 164822559) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
PubChem CID164822559
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
SMILESC=C(C)c1ccc2c(=O)c3ccc(Cl)c(N(C)C)c3n(CC(=O)OCC)c2c1
InChIInChI=1S/C22H23ClN2O3/c1-6-28-19(26)12-25-18-11-14(13(2)3)7-8-15(18)22(27)16-9-10-17(23)21(20(16)25)24(4)5/h7-11H,2,6,12H2,1,3-5H3
InChIKeyMMDHIMVLAAKPRO-UHFFFAOYSA-N
XLogP4.47
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate (CID 164822559) is ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate is C=C(C)c1ccc2c(=O)c3ccc(Cl)c(N(C)C)c3n(CC(=O)OCC)c2c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate?
The InChIKey is MMDHIMVLAAKPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-6-28-19(26)12-25-18-11-14(13(2)3)7-8-15(18)22(27)16-9-10-17(23)21(20(16)25)24(4)5/h7-11H,2,6,12H2,1,3-5H3.
What are the key properties of ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate?
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate has a molecular weight of 398.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate is sourced from PubChem (CID 164822559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).