3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

C27H32BrNO6 — CID 126074339

IUPAC3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C27H32BrNO6/c1-26(2)10-16-23(18(30)12-26)22(14-8-15(28)25(34)20(9-14)35-5)24-17(29(16)7-6-21(32)33)11-27(3,4)13-19(24)31/h8-9,22,34H,6-7,10-13H2,1-5H3,(H,32,33)
InChIKeyRQZHRMRZZNHTEU-UHFFFAOYSA-N
MW546.46 g/mol
LogP5.32
Rot. Bonds5

About 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126074339) has the molecular formula C27H32BrNO6 and a molecular weight of 546.46 g/mol. Its IUPAC name is 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126074339
Molecular FormulaC27H32BrNO6
Molecular Weight546.46 g/mol
Exact Mass545.14
IUPAC Name3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C27H32BrNO6/c1-26(2)10-16-23(18(30)12-26)22(14-8-15(28)25(34)20(9-14)35-5)24-17(29(16)7-6-21(32)33)11-27(3,4)13-19(24)31/h8-9,22,34H,6-7,10-13H2,1-5H3,(H,32,33)
InChIKeyRQZHRMRZZNHTEU-UHFFFAOYSA-N
XLogP5.32
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid with MolForge

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Related Compounds

3-[9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126077040
3-[9-(3-bromo-4-ethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126071071
3-[9-(3-chloro-4-ethoxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081216
3-[9-(4-ethoxy-3-iodo-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126070505
3-[9-[4-(carboxymethoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126071448
3-[9-(3-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126076291
3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126082349
4-[[2-bromo-4-[10-(2-carboxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid
CID 126072642
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
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
3-[9-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126080828
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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126074339) is 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.
What is the SMILES notation for 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O.
What is the InChIKey of 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is RQZHRMRZZNHTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrNO6/c1-26(2)10-16-23(18(30)12-26)22(14-8-15(28)25(34)20(9-14)35-5)24-17(29(16)7-6-21(32)33)11-27(3,4)13-19(24)31/h8-9,22,34H,6-7,10-13H2,1-5H3,(H,32,33).
What are the key properties of 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 546.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126074339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).