5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one

C32H23NO4 — CID 56946850

IUPAC5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one
SMILESCN(C)c1ccc(-c2cc3oc4ccccc4c(=O)c3c3ccc(C(=O)c4ccccc4O)cc23)cc1
InChIInChI=1S/C32H23NO4/c1-33(2)21-14-11-19(12-15-21)25-18-29-30(32(36)24-8-4-6-10-28(24)37-29)22-16-13-20(17-26(22)25)31(35)23-7-3-5-9-27(23)34/h3-18,34H,1-2H3
InChIKeyMAYUWOWHKSKHGE-UHFFFAOYSA-N
MW485.54 g/mol
LogP6.77
Rot. Bonds4

About 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one

5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one (PubChem CID 56946850) has the molecular formula C32H23NO4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one
PubChem CID56946850
Molecular FormulaC32H23NO4
Molecular Weight485.54 g/mol
Exact Mass485.16
IUPAC Name5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one
SMILESCN(C)c1ccc(-c2cc3oc4ccccc4c(=O)c3c3ccc(C(=O)c4ccccc4O)cc23)cc1
InChIInChI=1S/C32H23NO4/c1-33(2)21-14-11-19(12-15-21)25-18-29-30(32(36)24-8-4-6-10-28(24)37-29)22-16-13-20(17-26(22)25)31(35)23-7-3-5-9-27(23)34/h3-18,34H,1-2H3
InChIKeyMAYUWOWHKSKHGE-UHFFFAOYSA-N
XLogP6.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one (CID 56946850) is 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one is CN(C)c1ccc(-c2cc3oc4ccccc4c(=O)c3c3ccc(C(=O)c4ccccc4O)cc23)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one?
The InChIKey is MAYUWOWHKSKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO4/c1-33(2)21-14-11-19(12-15-21)25-18-29-30(32(36)24-8-4-6-10-28(24)37-29)22-16-13-20(17-26(22)25)31(35)23-7-3-5-9-27(23)34/h3-18,34H,1-2H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one?
5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one has a molecular weight of 485.54 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-3-(2-hydroxybenzoyl)benzo[a]xanthen-12-one is sourced from PubChem (CID 56946850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).