4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide

C30H31Cl2NO4 — CID 122494149

IUPAC4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
SMILESCCCCCN(CCCCC)C(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C30H31Cl2NO4/c1-3-5-7-13-33(14-8-6-4-2)30(36)20-11-9-19(10-12-20)29-21-15-23(31)25(34)17-27(21)37-28-18-26(35)24(32)16-22(28)29/h9-12,15-18,34H,3-8,13-14H2,1-2H3
InChIKeyKZZRULVYSZPXFB-UHFFFAOYSA-N
MW540.49 g/mol
LogP8.40
Rot. Bonds10

About 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide

4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide (PubChem CID 122494149) has the molecular formula C30H31Cl2NO4 and a molecular weight of 540.49 g/mol. Its IUPAC name is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide.

Molecular Properties

Compound Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
PubChem CID122494149
Molecular FormulaC30H31Cl2NO4
Molecular Weight540.49 g/mol
Exact Mass539.16
IUPAC Name4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
SMILESCCCCCN(CCCCC)C(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C30H31Cl2NO4/c1-3-5-7-13-33(14-8-6-4-2)30(36)20-11-9-19(10-12-20)29-21-15-23(31)25(34)17-27(21)37-28-18-26(35)24(32)16-22(28)29/h9-12,15-18,34H,3-8,13-14H2,1-2H3
InChIKeyKZZRULVYSZPXFB-UHFFFAOYSA-N
XLogP8.40
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide?
The IUPAC name of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide (CID 122494149) is 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide.
What is the SMILES notation for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide?
The canonical SMILES for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide is CCCCCN(CCCCC)C(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1.
What is the InChIKey of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide?
The InChIKey is KZZRULVYSZPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2NO4/c1-3-5-7-13-33(14-8-6-4-2)30(36)20-11-9-19(10-12-20)29-21-15-23(31)25(34)17-27(21)37-28-18-26(35)24(32)16-22(28)29/h9-12,15-18,34H,3-8,13-14H2,1-2H3.
What are the key properties of 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide?
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide has a molecular weight of 540.49 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide is sourced from PubChem (CID 122494149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).