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

C29H27Cl2NO5 — CID 126072298

IUPAC3-[9-[5-chloro-2-[(2-chlorophenyl)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(c2cc(Cl)ccc2OCc2ccccc2Cl)C2=C1CCCC2=O
InChIInChI=1S/C29H27Cl2NO5/c30-18-11-12-25(37-16-17-5-1-2-6-20(17)31)19(15-18)27-28-21(7-3-9-23(28)33)32(14-13-26(35)36)22-8-4-10-24(34)29(22)27/h1-2,5-6,11-12,15,27H,3-4,7-10,13-14,16H2,(H,35,36)
InChIKeyJKQPMKIMYKQMFB-UHFFFAOYSA-N
MW540.44 g/mol
LogP6.46
Rot. Bonds7

About 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

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 (PubChem CID 126072298) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[9-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126072298
Molecular FormulaC29H27Cl2NO5
Molecular Weight540.44 g/mol
Exact Mass539.13
IUPAC Name3-[9-[5-chloro-2-[(2-chlorophenyl)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(c2cc(Cl)ccc2OCc2ccccc2Cl)C2=C1CCCC2=O
InChIInChI=1S/C29H27Cl2NO5/c30-18-11-12-25(37-16-17-5-1-2-6-20(17)31)19(15-18)27-28-21(7-3-9-23(28)33)32(14-13-26(35)36)22-8-4-10-24(34)29(22)27/h1-2,5-6,11-12,15,27H,3-4,7-10,13-14,16H2,(H,35,36)
InChIKeyJKQPMKIMYKQMFB-UHFFFAOYSA-N
XLogP6.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126074735
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
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-[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-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126075511
3-[9-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126076350
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-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126053618
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccccc2Cl)C2=C1CCCC2=O.
What is the InChIKey of 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?
The InChIKey is JKQPMKIMYKQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c30-18-11-12-25(37-16-17-5-1-2-6-20(17)31)19(15-18)27-28-21(7-3-9-23(28)33)32(14-13-26(35)36)22-8-4-10-24(34)29(22)27/h1-2,5-6,11-12,15,27H,3-4,7-10,13-14,16H2,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 540.44 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126072298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).