2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione

C33H33NO4 — CID 7074015

IUPAC2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione
SMILESCN(C)c1ccc([C@H](C2=C(O)CC(c3ccccc3)CC2=O)C2C(=O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C33H33NO4/c1-34(2)26-15-13-23(14-16-26)31(32-27(35)17-24(18-28(32)36)21-9-5-3-6-10-21)33-29(37)19-25(20-30(33)38)22-11-7-4-8-12-22/h3-16,24-25,31-32,37H,17-20H2,1-2H3/t24?,25?,31-,32?/m0/s1
InChIKeyJQDSHOIAPWVRHI-DEBAQMETSA-N
MW507.63 g/mol
LogP6.13
Rot. Bonds6

About 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione

2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 7074015) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione
PubChem CID7074015
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione
SMILESCN(C)c1ccc([C@H](C2=C(O)CC(c3ccccc3)CC2=O)C2C(=O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C33H33NO4/c1-34(2)26-15-13-23(14-16-26)31(32-27(35)17-24(18-28(32)36)21-9-5-3-6-10-21)33-29(37)19-25(20-30(33)38)22-11-7-4-8-12-22/h3-16,24-25,31-32,37H,17-20H2,1-2H3/t24?,25?,31-,32?/m0/s1
InChIKeyJQDSHOIAPWVRHI-DEBAQMETSA-N
XLogP6.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione (CID 7074015) is 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione is CN(C)c1ccc([C@H](C2=C(O)CC(c3ccccc3)CC2=O)C2C(=O)CC(c3ccccc3)CC2=O)cc1.
What is the InChIKey of 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione?
The InChIKey is JQDSHOIAPWVRHI-DEBAQMETSA-N. The full InChI is InChI=1S/C33H33NO4/c1-34(2)26-15-13-23(14-16-26)31(32-27(35)17-24(18-28(32)36)21-9-5-3-6-10-21)33-29(37)19-25(20-30(33)38)22-11-7-4-8-12-22/h3-16,24-25,31-32,37H,17-20H2,1-2H3/t24?,25?,31-,32?/m0/s1.
What are the key properties of 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione?
2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 507.63 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 7074015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).