5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid

C29H29NO5 — CID 1290893

IUPAC5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(C(=O)O)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H29NO5/c1-2-30-21-10-6-12-23(31)27(21)26(28-22(30)11-7-13-24(28)32)19-14-15-25(20(16-19)29(33)34)35-17-18-8-4-3-5-9-18/h3-5,8-9,14-16,26H,2,6-7,10-13,17H2,1H3,(H,33,34)
InChIKeyMAEBIQUTWYZPOX-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.40
Rot. Bonds6

About 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid

5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid (PubChem CID 1290893) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid
PubChem CID1290893
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(C(=O)O)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H29NO5/c1-2-30-21-10-6-12-23(31)27(21)26(28-22(30)11-7-13-24(28)32)19-14-15-25(20(16-19)29(33)34)35-17-18-8-4-3-5-9-18/h3-5,8-9,14-16,26H,2,6-7,10-13,17H2,1H3,(H,33,34)
InChIKeyMAEBIQUTWYZPOX-UHFFFAOYSA-N
XLogP5.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid with MolForge

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Related Compounds

4-[[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126078274
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126069940
4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126083804
10-ethyl-9-[4-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1325913
3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126078034
4-[[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126078364
2-[9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate
CID 6958996
2-[9-(3-bromo-4-propoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764426
2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126390665
2-[9-(3-chloro-4-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764417
2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126050827
2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126087089

Frequently Asked Questions

What is the IUPAC name of 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid (CID 1290893) is 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid is CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3)c(C(=O)O)c2)C2=C1CCCC2=O.
What is the InChIKey of 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid?
The InChIKey is MAEBIQUTWYZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-2-30-21-10-6-12-23(31)27(21)26(28-22(30)11-7-13-24(28)32)19-14-15-25(20(16-19)29(33)34)35-17-18-8-4-3-5-9-18/h3-5,8-9,14-16,26H,2,6-7,10-13,17H2,1H3,(H,33,34).
What are the key properties of 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid?
5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid has a molecular weight of 471.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 1290893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).