4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide

C24H21IN2O4 — CID 175856789

IUPAC4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide
SMILESCc1cc([C@H](Oc2ccc3c(c2I)OCCC3=O)c2ccc(C(N)=O)cc2)cc(C)n1
InChIInChI=1S/C24H21IN2O4/c1-13-11-17(12-14(2)27-13)22(15-3-5-16(6-4-15)24(26)29)31-20-8-7-18-19(28)9-10-30-23(18)21(20)25/h3-8,11-12,22H,9-10H2,1-2H3,(H2,26,29)/t22-/m1/s1
InChIKeyIESXGGLKIHMTMS-JOCHJYFZSA-N
MW528.35 g/mol
LogP4.54
Rot. Bonds5

About 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide

4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide (PubChem CID 175856789) has the molecular formula C24H21IN2O4 and a molecular weight of 528.35 g/mol. Its IUPAC name is 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide.

Molecular Properties

Compound Name4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide
PubChem CID175856789
Molecular FormulaC24H21IN2O4
Molecular Weight528.35 g/mol
Exact Mass528.05
IUPAC Name4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide
SMILESCc1cc([C@H](Oc2ccc3c(c2I)OCCC3=O)c2ccc(C(N)=O)cc2)cc(C)n1
InChIInChI=1S/C24H21IN2O4/c1-13-11-17(12-14(2)27-13)22(15-3-5-16(6-4-15)24(26)29)31-20-8-7-18-19(28)9-10-30-23(18)21(20)25/h3-8,11-12,22H,9-10H2,1-2H3,(H2,26,29)/t22-/m1/s1
InChIKeyIESXGGLKIHMTMS-JOCHJYFZSA-N
XLogP4.54
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide?
The IUPAC name of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide (CID 175856789) is 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide.
What is the SMILES notation for 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide?
The canonical SMILES for 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide is Cc1cc([C@H](Oc2ccc3c(c2I)OCCC3=O)c2ccc(C(N)=O)cc2)cc(C)n1.
What is the InChIKey of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide?
The InChIKey is IESXGGLKIHMTMS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21IN2O4/c1-13-11-17(12-14(2)27-13)22(15-3-5-16(6-4-15)24(26)29)31-20-8-7-18-19(28)9-10-30-23(18)21(20)25/h3-8,11-12,22H,9-10H2,1-2H3,(H2,26,29)/t22-/m1/s1.
What are the key properties of 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide?
4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide has a molecular weight of 528.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide is sourced from PubChem (CID 175856789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).