4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid

C27H25NO5 — CID 1312680

IUPAC4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C27H25NO5/c29-21-8-3-6-19-25(21)24(26-20(28-19)7-4-9-22(26)30)18-5-1-2-10-23(18)33-15-16-11-13-17(14-12-16)27(31)32/h1-2,5,10-14,24,28H,3-4,6-9,15H2,(H,31,32)
InChIKeyCOBJUWHNFWGCNS-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.66
Rot. Bonds5

About 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid

4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid (PubChem CID 1312680) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid
PubChem CID1312680
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C27H25NO5/c29-21-8-3-6-19-25(21)24(26-20(28-19)7-4-9-22(26)30)18-5-1-2-10-23(18)33-15-16-11-13-17(14-12-16)27(31)32/h1-2,5,10-14,24,28H,3-4,6-9,15H2,(H,31,32)
InChIKeyCOBJUWHNFWGCNS-UHFFFAOYSA-N
XLogP4.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 1293332
2-[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
CID 126228400
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
9-(2-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 3149383
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
9-(2-butoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2990703
[(2R)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359457
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359459
3-[9-[2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080728
methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate
CID 135781187
benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847666
9-(2-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135592011

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid (CID 1312680) is 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid is O=C1CCCC2=C1C(c1ccccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid?
The InChIKey is COBJUWHNFWGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c29-21-8-3-6-19-25(21)24(26-20(28-19)7-4-9-22(26)30)18-5-1-2-10-23(18)33-15-16-11-13-17(14-12-16)27(31)32/h1-2,5,10-14,24,28H,3-4,6-9,15H2,(H,31,32).
What are the key properties of 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid?
4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 1312680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).