3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid

C25H29NO6 — CID 126080190

IUPAC3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
SMILESCCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OC
InChIInChI=1S/C25H29NO6/c1-3-32-21-14-15(10-11-20(21)31-2)23-24-16(6-4-8-18(24)27)26(13-12-22(29)30)17-7-5-9-19(28)25(17)23/h10-11,14,23H,3-9,12-13H2,1-2H3,(H,29,30)
InChIKeyITSCFOWCVHWGIL-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.98
Rot. Bonds7

About 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid

3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126080190) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126080190
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
SMILESCCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OC
InChIInChI=1S/C25H29NO6/c1-3-32-21-14-15(10-11-20(21)31-2)23-24-16(6-4-8-18(24)27)26(13-12-22(29)30)17-7-5-9-19(28)25(17)23/h10-11,14,23H,3-9,12-13H2,1-2H3,(H,29,30)
InChIKeyITSCFOWCVHWGIL-UHFFFAOYSA-N
XLogP3.98
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126079840
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-(3-chloro-4-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764417
3-[9-(5-chloro-2-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126070982
3-[9-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126073543
2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126087089
3-[9-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126073397
3-[9-(3,5-dichloro-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126081411
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
3-[9-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080692
2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126383018
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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126080190) is 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.
What is the SMILES notation for 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1OC.
What is the InChIKey of 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is ITSCFOWCVHWGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-3-32-21-14-15(10-11-20(21)31-2)23-24-16(6-4-8-18(24)27)26(13-12-22(29)30)17-7-5-9-19(28)25(17)23/h10-11,14,23H,3-9,12-13H2,1-2H3,(H,29,30).
What are the key properties of 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 439.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126080190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).