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

C27H23Cl2NO4 — CID 122494191

IUPACN-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
SMILESO=C(NCC1CCCCC1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C27H23Cl2NO4/c28-20-10-18-24(12-22(20)31)34-25-13-23(32)21(29)11-19(25)26(18)16-6-8-17(9-7-16)27(33)30-14-15-4-2-1-3-5-15/h6-13,15,31H,1-5,14H2,(H,30,33)
InChIKeyLRRLODBGFVBOHD-UHFFFAOYSA-N
MW496.39 g/mol
LogP6.89
Rot. Bonds4

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

N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide (PubChem CID 122494191) has the molecular formula C27H23Cl2NO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
PubChem CID122494191
Molecular FormulaC27H23Cl2NO4
Molecular Weight496.39 g/mol
Exact Mass495.10
IUPAC NameN-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
SMILESO=C(NCC1CCCCC1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1
InChIInChI=1S/C27H23Cl2NO4/c28-20-10-18-24(12-22(20)31)34-25-13-23(32)21(29)11-19(25)26(18)16-6-8-17(9-7-16)27(33)30-14-15-4-2-1-3-5-15/h6-13,15,31H,1-5,14H2,(H,30,33)
InChIKeyLRRLODBGFVBOHD-UHFFFAOYSA-N
XLogP6.89
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
The IUPAC name of N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide (CID 122494191) is N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
The canonical SMILES for N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide is O=C(NCC1CCCCC1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
The InChIKey is LRRLODBGFVBOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO4/c28-20-10-18-24(12-22(20)31)34-25-13-23(32)21(29)11-19(25)26(18)16-6-8-17(9-7-16)27(33)30-14-15-4-2-1-3-5-15/h6-13,15,31H,1-5,14H2,(H,30,33).
What are the key properties of N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide?
N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide has a molecular weight of 496.39 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide is sourced from PubChem (CID 122494191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).