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

C26H31NNaO6+ — CID 54600499

IUPACsodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1O.[Na+]
InChIInChI=1S/C26H31NO6.Na/c1-25(2)9-15-23(18(29)11-25)22(14-6-7-17(28)20(8-14)33-5)24-16(27(15)13-21(31)32)10-26(3,4)12-19(24)30;/h6-8,22,28H,9-13H2,1-5H3,(H,31,32);/q;+1
InChIKeyIRFUFIVCLNVDLR-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.17
Rot. Bonds4

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

sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 54600499) has the molecular formula C26H31NNaO6+ and a molecular weight of 476.53 g/mol. Its IUPAC name is sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Namesodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
PubChem CID54600499
Molecular FormulaC26H31NNaO6+
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC Namesodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1O.[Na+]
InChIInChI=1S/C26H31NO6.Na/c1-25(2)9-15-23(18(29)11-25)22(14-6-7-17(28)20(8-14)33-5)24-16(27(15)13-21(31)32)10-26(3,4)12-19(24)30;/h6-8,22,28H,9-13H2,1-5H3,(H,31,32);/q;+1
InChIKeyIRFUFIVCLNVDLR-UHFFFAOYSA-N
XLogP1.17
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 39366603
9-(3-ethoxy-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 2902394
2-[9-(3-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4764369
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-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126078876
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-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
2-[9-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126071414
2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126054051
9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 4161359
2-[9-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4764314
2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126087694

Frequently Asked Questions

What is the IUPAC name of sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 54600499) is sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1O.[Na+].
What is the InChIKey of sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is IRFUFIVCLNVDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6.Na/c1-25(2)9-15-23(18(29)11-25)22(14-6-7-17(28)20(8-14)33-5)24-16(27(15)13-21(31)32)10-26(3,4)12-19(24)30;/h6-8,22,28H,9-13H2,1-5H3,(H,31,32);/q;+1.
What are the key properties of sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 476.53 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 54600499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).