diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate

C25H28BrNO5 — CID 3752724

IUPACdiethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C25H28BrNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3
InChIKeyHWJSXQRKMJTQQU-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.80
Rot. Bonds7

About diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate

diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate (PubChem CID 3752724) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
PubChem CID3752724
Molecular FormulaC25H28BrNO5
Molecular Weight502.41 g/mol
Exact Mass501.12
IUPAC Namediethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C25H28BrNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3
InChIKeyHWJSXQRKMJTQQU-UHFFFAOYSA-N
XLogP4.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 4993586
diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 41000057
diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849
diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 7060146
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 3927618
diethyl 4-[4-[[2,4-bis(ethoxycarbonyl)-5-hydroxy-5-methyl-3-(4-propan-2-yloxyphenyl)cyclohexen-1-yl]amino]butylamino]-6-hydroxy-6-methyl-2-(4-propan-2-yloxyphenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 171975526
1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
CID 3133179
ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584896
bis(prop-2-enyl) (1S,2R,6R)-2-(4-chlorophenyl)-6-hydroxy-6-methyl-4-(2-phenylethylamino)cyclohex-3-ene-1,3-dicarboxylate
CID 51616198
1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 7430024
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349

Frequently Asked Questions

What is the IUPAC name of diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate (CID 3752724) is diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1.
What is the InChIKey of diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is HWJSXQRKMJTQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3.
What are the key properties of diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 502.41 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 3752724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).