2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate

C29H34ClNO6 — CID 27210629

IUPAC2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate
SMILESC=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)[NH+](CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H34ClNO6/c1-7-8-37-27-17(30)9-16(10-22(27)36-6)24-25-18(11-28(2,3)13-20(25)32)31(15-23(34)35)19-12-29(4,5)14-21(33)26(19)24/h7,9-10,24H,1,8,11-15H2,2-6H3,(H,34,35)
InChIKeyMFSRSQNGRFALRK-UHFFFAOYSA-N
MW528.05 g/mol
LogP2.93
Rot. Bonds7

About 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate

2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate (PubChem CID 27210629) has the molecular formula C29H34ClNO6 and a molecular weight of 528.05 g/mol. Its IUPAC name is 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate.

Molecular Properties

Compound Name2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate
PubChem CID27210629
Molecular FormulaC29H34ClNO6
Molecular Weight528.05 g/mol
Exact Mass527.21
IUPAC Name2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate
SMILESC=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)[NH+](CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H34ClNO6/c1-7-8-37-27-17(30)9-16(10-22(27)36-6)24-25-18(11-28(2,3)13-20(25)32)31(15-23(34)35)19-12-29(4,5)14-21(33)26(19)24/h7,9-10,24H,1,8,11-15H2,2-6H3,(H,34,35)
InChIKeyMFSRSQNGRFALRK-UHFFFAOYSA-N
XLogP2.93
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate with MolForge

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Related Compounds

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
3-[9-(3-chloro-4-ethoxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081216
2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126081362
2-[2-chloro-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126266980
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1034970
methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133622
3-[9-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126080828
2-[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126229288
2-[2-chloro-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126272737
(4R)-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248791
3-[9-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126072273
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide
CID 51852535

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate?
The IUPAC name of 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate (CID 27210629) is 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate.
What is the SMILES notation for 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate?
The canonical SMILES for 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate is C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)[NH+](CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate?
The InChIKey is MFSRSQNGRFALRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO6/c1-7-8-37-27-17(30)9-16(10-22(27)36-6)24-25-18(11-28(2,3)13-20(25)32)31(15-23(34)35)19-12-29(4,5)14-21(33)26(19)24/h7,9-10,24H,1,8,11-15H2,2-6H3,(H,34,35).
What are the key properties of 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate?
2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate has a molecular weight of 528.05 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-10-ium-10-yl]acetate is sourced from PubChem (CID 27210629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).