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

C29H28FNO5 — CID 126076114

IUPAC3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
SMILESO=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(F)cc3)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H28FNO5/c30-20-12-10-18(11-13-20)17-36-21-5-1-4-19(16-21)27-28-22(6-2-8-24(28)32)31(15-14-26(34)35)23-7-3-9-25(33)29(23)27/h1,4-5,10-13,16,27H,2-3,6-9,14-15,17H2,(H,34,35)
InChIKeyWASBXNKFNGIMOG-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.29
Rot. Bonds7

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

3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126076114) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126076114
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
SMILESO=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(F)cc3)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H28FNO5/c30-20-12-10-18(11-13-20)17-36-21-5-1-4-19(16-21)27-28-22(6-2-8-24(28)32)31(15-14-26(34)35)23-7-3-9-25(33)29(23)27/h1,4-5,10-13,16,27H,2-3,6-9,14-15,17H2,(H,34,35)
InChIKeyWASBXNKFNGIMOG-UHFFFAOYSA-N
XLogP5.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid with MolForge

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Related Compounds

3-[9-[4-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075981
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
3-[9-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075467
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
3-[9-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126071002
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
1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528892
3-[9-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126076749
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-ethoxy-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080190
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
3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126076472

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126076114) is 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-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-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(F)cc3)c2)C2=C1CCCC2=O.
What is the InChIKey of 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is WASBXNKFNGIMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO5/c30-20-12-10-18(11-13-20)17-36-21-5-1-4-19(16-21)27-28-22(6-2-8-24(28)32)31(15-14-26(34)35)23-7-3-9-25(33)29(23)27/h1,4-5,10-13,16,27H,2-3,6-9,14-15,17H2,(H,34,35).
What are the key properties of 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 489.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126076114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).