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

C30H30BrNO6 — CID 4764429

IUPAC2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C30H30BrNO6/c1-17-9-11-18(12-10-17)16-38-30-20(31)13-19(14-25(30)37-2)27-28-21(5-3-7-23(28)33)32(15-26(35)36)22-6-4-8-24(34)29(22)27/h9-14,27H,3-8,15-16H2,1-2H3,(H,35,36)
InChIKeyGPIJJCBAQCCUJD-UHFFFAOYSA-N
MW580.48 g/mol
LogP5.84
Rot. Bonds7

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

2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 4764429) has the molecular formula C30H30BrNO6 and a molecular weight of 580.48 g/mol. Its IUPAC name is 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
PubChem CID4764429
Molecular FormulaC30H30BrNO6
Molecular Weight580.48 g/mol
Exact Mass579.13
IUPAC Name2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C30H30BrNO6/c1-17-9-11-18(12-10-17)16-38-30-20(31)13-19(14-25(30)37-2)27-28-21(5-3-7-23(28)33)32(15-26(35)36)22-6-4-8-24(34)29(22)27/h9-14,27H,3-8,15-16H2,1-2H3,(H,35,36)
InChIKeyGPIJJCBAQCCUJD-UHFFFAOYSA-N
XLogP5.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764447
2-[9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4771972
2-[9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate
CID 6958996
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
2-[9-(3-iodo-4,5-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764444
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-[3,5-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
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1006852
ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6547238
2-[9-(3-bromo-4-propoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764426
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-methylacetamide;1-chloro-2-methylbenzene
CID 46741701

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 4764429) is 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is GPIJJCBAQCCUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrNO6/c1-17-9-11-18(12-10-17)16-38-30-20(31)13-19(14-25(30)37-2)27-28-21(5-3-7-23(28)33)32(15-26(35)36)22-6-4-8-24(34)29(22)27/h9-14,27H,3-8,15-16H2,1-2H3,(H,35,36).
What are the key properties of 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 580.48 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 4764429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).