2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C38H38BrClN2O5 — CID 19233973

IUPAC2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C38H38BrClN2O5/c1-4-23-12-7-10-16-29(23)41-36(44)34-31(43)21-38(3,46)35(37(45)42-30-17-11-8-13-24(30)5-2)33(34)27-20-26(39)18-19-32(27)47-22-25-14-6-9-15-28(25)40/h6-20,33-35,46H,4-5,21-22H2,1-3H3,(H,41,44)(H,42,45)
InChIKeyDBGIEHPNUVVESS-UHFFFAOYSA-N
MW718.09 g/mol
LogP8.12
Rot. Bonds10

About 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233973) has the molecular formula C38H38BrClN2O5 and a molecular weight of 718.09 g/mol. Its IUPAC name is 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233973
Molecular FormulaC38H38BrClN2O5
Molecular Weight718.09 g/mol
Exact Mass716.17
IUPAC Name2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C38H38BrClN2O5/c1-4-23-12-7-10-16-29(23)41-36(44)34-31(43)21-38(3,46)35(37(45)42-30-17-11-8-13-24(30)5-2)33(34)27-20-26(39)18-19-32(27)47-22-25-14-6-9-15-28(25)40/h6-20,33-35,46H,4-5,21-22H2,1-3H3,(H,41,44)(H,42,45)
InChIKeyDBGIEHPNUVVESS-UHFFFAOYSA-N
XLogP8.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.09
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233973) is 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1cc(Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is DBGIEHPNUVVESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrClN2O5/c1-4-23-12-7-10-16-29(23)41-36(44)34-31(43)21-38(3,46)35(37(45)42-30-17-11-8-13-24(30)5-2)33(34)27-20-26(39)18-19-32(27)47-22-25-14-6-9-15-28(25)40/h6-20,33-35,46H,4-5,21-22H2,1-3H3,(H,41,44)(H,42,45).
What are the key properties of 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 718.09 g/mol, XLogP of 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).