2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C27H27BrN2O7 — CID 19224837

IUPAC2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)o1
InChIInChI=1S/C27H27BrN2O7/c1-27(34)14-17(31)22(25(32)29-15-8-4-6-10-18(15)35-2)23(20-12-13-21(28)37-20)24(27)26(33)30-16-9-5-7-11-19(16)36-3/h4-13,22-24,34H,14H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyPNKRNOBZTWZEJP-UHFFFAOYSA-N
MW571.42 g/mol
LogP4.38
Rot. Bonds7

About 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224837) has the molecular formula C27H27BrN2O7 and a molecular weight of 571.42 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19224837
Molecular FormulaC27H27BrN2O7
Molecular Weight571.42 g/mol
Exact Mass570.10
IUPAC Name2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)o1
InChIInChI=1S/C27H27BrN2O7/c1-27(34)14-17(31)22(25(32)29-15-8-4-6-10-18(15)35-2)23(20-12-13-21(28)37-20)24(27)26(33)30-16-9-5-7-11-19(16)36-3/h4-13,22-24,34H,14H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyPNKRNOBZTWZEJP-UHFFFAOYSA-N
XLogP4.38
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(furan-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224799
(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
CID 26412554
(1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 100802776
(1S,2R,3R,4S)-2-(4-fluorophenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 26413476
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19224800
(1R,2R,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 98077607
4-hydroxy-2-(3-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224804
2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224833
(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 124891526
2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233424
(1S,2S,3S,4S)-2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 100810849
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224844

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224837) is 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OC)C1c1ccc(Br)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is PNKRNOBZTWZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O7/c1-27(34)14-17(31)22(25(32)29-15-8-4-6-10-18(15)35-2)23(20-12-13-21(28)37-20)24(27)26(33)30-16-9-5-7-11-19(16)36-3/h4-13,22-24,34H,14H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 571.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).