9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C29H30INO3 — CID 71568453

IUPAC9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1I)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1
InChIInChI=1S/C29H30INO3/c1-28(2)13-21-26(23(33)15-28)25(17-8-7-9-18(32)12-17)27-22(14-29(3,4)16-24(27)34)31(21)20-11-6-5-10-19(20)30/h5-12,25,32H,13-16H2,1-4H3
InChIKeyPXQPTUOKHUMQIF-UHFFFAOYSA-N
MW567.47 g/mol
LogP6.89
Rot. Bonds2

About 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 71568453) has the molecular formula C29H30INO3 and a molecular weight of 567.47 g/mol. Its IUPAC name is 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID71568453
Molecular FormulaC29H30INO3
Molecular Weight567.47 g/mol
Exact Mass567.13
IUPAC Name9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1I)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1
InChIInChI=1S/C29H30INO3/c1-28(2)13-21-26(23(33)15-28)25(17-8-7-9-18(32)12-17)27-22(14-29(3,4)16-24(27)34)31(21)20-11-6-5-10-19(20)30/h5-12,25,32H,13-16H2,1-4H3
InChIKeyPXQPTUOKHUMQIF-UHFFFAOYSA-N
XLogP6.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

10-(2-methoxyphenyl)-9-[4-[10-(2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 53232693
10-(2-chlorophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 42645874
methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
CID 8016074
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880
(4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731
benzyl (4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101393
9-(3-fluorophenyl)-3,3,6,6-tetramethyl-10-(2-morpholin-4-ylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 3245535
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2866240
(6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1027478
9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072592

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 71568453) is 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1I)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1.
What is the InChIKey of 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is PXQPTUOKHUMQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30INO3/c1-28(2)13-21-26(23(33)15-28)25(17-8-7-9-18(32)12-17)27-22(14-29(3,4)16-24(27)34)31(21)20-11-6-5-10-19(20)30/h5-12,25,32H,13-16H2,1-4H3.
What are the key properties of 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 567.47 g/mol, XLogP of 6.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 71568453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).