9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one

C24H21Cl2NO4 — CID 134197684

IUPAC9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESCCC(C)NC(O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C24H21Cl2NO4/c1-3-12(2)27-24(30)14-6-4-13(5-7-14)23-15-8-17(25)19(28)10-21(15)31-22-11-20(29)18(26)9-16(22)23/h4-12,24,27-28,30H,3H2,1-2H3
InChIKeyXZICZICIISHCQZ-UHFFFAOYSA-N
MW458.34 g/mol
LogP5.96
Rot. Bonds5

About 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one

9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one (PubChem CID 134197684) has the molecular formula C24H21Cl2NO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
PubChem CID134197684
Molecular FormulaC24H21Cl2NO4
Molecular Weight458.34 g/mol
Exact Mass457.08
IUPAC Name9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESCCC(C)NC(O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C24H21Cl2NO4/c1-3-12(2)27-24(30)14-6-4-13(5-7-14)23-15-8-17(25)19(28)10-21(15)31-22-11-20(29)18(26)9-16(22)23/h4-12,24,27-28,30H,3H2,1-2H3
InChIKeyXZICZICIISHCQZ-UHFFFAOYSA-N
XLogP5.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
CID 122494154
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide
CID 145138192
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
CID 122494170
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
CID 122494149
N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494191
N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494123
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
CID 157237113
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
CID 122494201
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The IUPAC name of 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one (CID 134197684) is 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one is CCC(C)NC(O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1.
What is the InChIKey of 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The InChIKey is XZICZICIISHCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO4/c1-3-12(2)27-24(30)14-6-4-13(5-7-14)23-15-8-17(25)19(28)10-21(15)31-22-11-20(29)18(26)9-16(22)23/h4-12,24,27-28,30H,3H2,1-2H3.
What are the key properties of 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one has a molecular weight of 458.34 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(butan-2-ylamino)-hydroxymethyl]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one is sourced from PubChem (CID 134197684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).