(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

C22H21Cl2NO3 — CID 7317317

IUPAC(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESC=CCOc1c(Cl)cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)cc1Cl
InChIInChI=1S/C22H21Cl2NO3/c1-2-9-28-22-13(23)10-12(11-14(22)24)19-20-15(5-3-7-17(20)26)25-16-6-4-8-18(27)21(16)19/h2,10-11,19-20H,1,3-9H2/t19-,20?/m1/s1
InChIKeyMUKWLKOKHLBERZ-FIWHBWSRSA-N
MW418.32 g/mol
LogP5.47
Rot. Bonds4

About (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (PubChem CID 7317317) has the molecular formula C22H21Cl2NO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
PubChem CID7317317
Molecular FormulaC22H21Cl2NO3
Molecular Weight418.32 g/mol
Exact Mass417.09
IUPAC Name(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESC=CCOc1c(Cl)cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)cc1Cl
InChIInChI=1S/C22H21Cl2NO3/c1-2-9-28-22-13(23)10-12(11-14(22)24)19-20-15(5-3-7-17(20)26)25-16-6-4-8-18(27)21(16)19/h2,10-11,19-20H,1,3-9H2/t19-,20?/m1/s1
InChIKeyMUKWLKOKHLBERZ-FIWHBWSRSA-N
XLogP5.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6964277
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6919141
9-[3-ethoxy-4-(2-hydroxyethoxy)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 78443637
(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381157
(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7349256
(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7272175
(9R)-9-[2-[(2-fluorophenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381240
9-(3,5-dichloro-4-prop-2-enoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126053784
prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089067
methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133622
4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 90779830

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The IUPAC name of (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (CID 7317317) is (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.
What is the SMILES notation for (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The canonical SMILES for (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is C=CCOc1c(Cl)cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)cc1Cl.
What is the InChIKey of (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The InChIKey is MUKWLKOKHLBERZ-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H21Cl2NO3/c1-2-9-28-22-13(23)10-12(11-14(22)24)19-20-15(5-3-7-17(20)26)25-16-6-4-8-18(27)21(16)19/h2,10-11,19-20H,1,3-9H2/t19-,20?/m1/s1.
What are the key properties of (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione has a molecular weight of 418.32 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is sourced from PubChem (CID 7317317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).