9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C34H38BrNO4 — CID 126076639

IUPAC9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESC=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C34H38BrNO4/c1-7-8-21-13-22(14-28(39-6)32(21)40-19-20-9-11-23(35)12-10-20)29-30-24(15-33(2,3)17-26(30)37)36-25-16-34(4,5)18-27(38)31(25)29/h7,9-14,29,36H,1,8,15-19H2,2-6H3
InChIKeyNRVQPYHVEDXDMI-UHFFFAOYSA-N
MW604.59 g/mol
LogP7.74
Rot. Bonds7

About 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 126076639) has the molecular formula C34H38BrNO4 and a molecular weight of 604.59 g/mol. Its IUPAC name is 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID126076639
Molecular FormulaC34H38BrNO4
Molecular Weight604.59 g/mol
Exact Mass603.20
IUPAC Name9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESC=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C34H38BrNO4/c1-7-8-21-13-22(14-28(39-6)32(21)40-19-20-9-11-23(35)12-10-20)29-30-24(15-33(2,3)17-26(30)37)36-25-16-34(4,5)18-27(38)31(25)29/h7,9-14,29,36H,1,8,15-19H2,2-6H3
InChIKeyNRVQPYHVEDXDMI-UHFFFAOYSA-N
XLogP7.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione with MolForge

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Related Compounds

9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126081912
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126080314
[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078724
9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126070531
9-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126075321
9-[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126082565
9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126060284
9-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126076508
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2884797
9-[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126078953
2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126071995
10-benzyl-9-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126074297

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 126076639) is 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is NRVQPYHVEDXDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrNO4/c1-7-8-21-13-22(14-28(39-6)32(21)40-19-20-9-11-23(35)12-10-20)29-30-24(15-33(2,3)17-26(30)37)36-25-16-34(4,5)18-27(38)31(25)29/h7,9-14,29,36H,1,8,15-19H2,2-6H3.
What are the key properties of 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 604.59 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 126076639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).