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

C29H27BrClNO5 — CID 126078034

IUPAC3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-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(c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H27BrClNO5/c30-19-10-7-17(8-11-19)16-37-25-12-9-18(15-20(25)31)27-28-21(3-1-5-23(28)33)32(14-13-26(35)36)22-4-2-6-24(34)29(22)27/h7-12,15,27H,1-6,13-14,16H2,(H,35,36)
InChIKeyKWQARFPUMKFQDB-UHFFFAOYSA-N
MW584.89 g/mol
LogP6.57
Rot. Bonds7

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

3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126078034) has the molecular formula C29H27BrClNO5 and a molecular weight of 584.89 g/mol. Its IUPAC name is 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126078034
Molecular FormulaC29H27BrClNO5
Molecular Weight584.89 g/mol
Exact Mass583.08
IUPAC Name3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-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(c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H27BrClNO5/c30-19-10-7-17(8-11-19)16-37-25-12-9-18(15-20(25)31)27-28-21(3-1-5-23(28)33)32(14-13-26(35)36)22-4-2-6-24(34)29(22)27/h7-12,15,27H,1-6,13-14,16H2,(H,35,36)
InChIKeyKWQARFPUMKFQDB-UHFFFAOYSA-N
XLogP6.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126052239
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
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-[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-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126076114
2-[9-(3-chloro-4-prop-2-enoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764419
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
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
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-(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-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-2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075467

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 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) is 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.
What is the SMILES notation for 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-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(c2ccc(OCc3ccc(Br)cc3)c(Cl)c2)C2=C1CCCC2=O.
What is the InChIKey of 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is KWQARFPUMKFQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClNO5/c30-19-10-7-17(8-11-19)16-37-25-12-9-18(15-20(25)31)27-28-21(3-1-5-23(28)33)32(14-13-26(35)36)22-4-2-6-24(34)29(22)27/h7-12,15,27H,1-6,13-14,16H2,(H,35,36).
What are the key properties of 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?
3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 584.89 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126078034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).