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

C33H30FNO5 — CID 126069270

IUPAC3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-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(c2c(OCc3ccccc3F)ccc3ccccc23)C2=C1CCCC2=O
InChIInChI=1S/C33H30FNO5/c34-23-10-4-2-8-21(23)19-40-28-16-15-20-7-1-3-9-22(20)30(28)33-31-24(11-5-13-26(31)36)35(18-17-29(38)39)25-12-6-14-27(37)32(25)33/h1-4,7-10,15-16,33H,5-6,11-14,17-19H2,(H,38,39)
InChIKeyCKAQOHBFIJTVLX-UHFFFAOYSA-N
MW539.60 g/mol
LogP6.45
Rot. Bonds7

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

3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126069270) has the molecular formula C33H30FNO5 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126069270
Molecular FormulaC33H30FNO5
Molecular Weight539.60 g/mol
Exact Mass539.21
IUPAC Name3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-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(c2c(OCc3ccccc3F)ccc3ccccc23)C2=C1CCCC2=O
InChIInChI=1S/C33H30FNO5/c34-23-10-4-2-8-21(23)19-40-28-16-15-20-7-1-3-9-22(20)30(28)33-31-24(11-5-13-26(31)36)35(18-17-29(38)39)25-12-6-14-27(37)32(25)33/h1-4,7-10,15-16,33H,5-6,11-14,17-19H2,(H,38,39)
InChIKeyCKAQOHBFIJTVLX-UHFFFAOYSA-N
XLogP6.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-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-[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-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126078174
3-[9-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126072298
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-(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-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080190
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-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126073543
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-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-(3,5-dichloro-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126081411
2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764488

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126069270) is 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.
What is the SMILES notation for 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-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(c2c(OCc3ccccc3F)ccc3ccccc23)C2=C1CCCC2=O.
What is the InChIKey of 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is CKAQOHBFIJTVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FNO5/c34-23-10-4-2-8-21(23)19-40-28-16-15-20-7-1-3-9-22(20)30(28)33-31-24(11-5-13-26(31)36)35(18-17-29(38)39)25-12-6-14-27(37)32(25)33/h1-4,7-10,15-16,33H,5-6,11-14,17-19H2,(H,38,39).
What are the key properties of 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 539.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126069270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).