(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

C32H35ClFNO4 — CID 9497778

IUPAC(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3CC(C)(C)CC(=O)C32)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C32H35ClFNO4/c1-6-38-26-12-19(11-20(33)30(26)39-17-18-9-7-8-10-21(18)34)27-28-22(13-31(2,3)15-24(28)36)35-23-14-32(4,5)16-25(37)29(23)27/h7-12,27-28H,6,13-17H2,1-5H3/t27-,28?/m1/s1
InChIKeyDVDXJGFBWRUVJR-QXPUDEPPSA-N
MW552.09 g/mol
LogP7.64
Rot. Bonds6

About (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (PubChem CID 9497778) has the molecular formula C32H35ClFNO4 and a molecular weight of 552.09 g/mol. Its IUPAC name is (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
PubChem CID9497778
Molecular FormulaC32H35ClFNO4
Molecular Weight552.09 g/mol
Exact Mass551.22
IUPAC Name(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3CC(C)(C)CC(=O)C32)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C32H35ClFNO4/c1-6-38-26-12-19(11-20(33)30(26)39-17-18-9-7-8-10-21(18)34)27-28-22(13-31(2,3)15-24(28)36)35-23-14-32(4,5)16-25(37)29(23)27/h7-12,27-28H,6,13-17H2,1-5H3/t27-,28?/m1/s1
InChIKeyDVDXJGFBWRUVJR-QXPUDEPPSA-N
XLogP7.64
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione with MolForge

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Related Compounds

(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 11860928
(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126070531
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
(6R)-6-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 42578943
(10S)-10-(3-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7317437
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2900717
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6055174
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The IUPAC name of (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (CID 9497778) is (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.
What is the SMILES notation for (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The canonical SMILES for (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3CC(C)(C)CC(=O)C32)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The InChIKey is DVDXJGFBWRUVJR-QXPUDEPPSA-N. The full InChI is InChI=1S/C32H35ClFNO4/c1-6-38-26-12-19(11-20(33)30(26)39-17-18-9-7-8-10-21(18)34)27-28-22(13-31(2,3)15-24(28)36)35-23-14-32(4,5)16-25(37)29(23)27/h7-12,27-28H,6,13-17H2,1-5H3/t27-,28?/m1/s1.
What are the key properties of (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione has a molecular weight of 552.09 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is sourced from PubChem (CID 9497778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).