(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

C20H20ClNO4 — CID 7349256

IUPAC(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESCOc1cc(Cl)cc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)c1O
InChIInChI=1S/C20H20ClNO4/c1-26-16-9-10(21)8-11(20(16)25)17-18-12(4-2-6-14(18)23)22-13-5-3-7-15(24)19(13)17/h8-9,17-18,25H,2-7H2,1H3/t17-,18?/m0/s1
InChIKeyMVTFDHAQECXZIM-ZENAZSQFSA-N
MW373.84 g/mol
LogP3.97
Rot. Bonds2

About (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (PubChem CID 7349256) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
PubChem CID7349256
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESCOc1cc(Cl)cc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)c1O
InChIInChI=1S/C20H20ClNO4/c1-26-16-9-10(21)8-11(20(16)25)17-18-12(4-2-6-14(18)23)22-13-5-3-7-15(24)19(13)17/h8-9,17-18,25H,2-7H2,1H3/t17-,18?/m0/s1
InChIKeyMVTFDHAQECXZIM-ZENAZSQFSA-N
XLogP3.97
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The IUPAC name of (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (CID 7349256) is (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.
What is the SMILES notation for (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The canonical SMILES for (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is COc1cc(Cl)cc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)C32)c1O.
What is the InChIKey of (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The InChIKey is MVTFDHAQECXZIM-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-26-16-9-10(21)8-11(20(16)25)17-18-12(4-2-6-14(18)23)22-13-5-3-7-15(24)19(13)17/h8-9,17-18,25H,2-7H2,1H3/t17-,18?/m0/s1.
What are the key properties of (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione has a molecular weight of 373.84 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is sourced from PubChem (CID 7349256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).