5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide

C27H22Cl2N4O6 — CID 22339685

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide
SMILESCN(CC1CCOc2ccccc21)C(=O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C27H22Cl2N4O6/c1-32(14-15-8-9-38-23-5-3-2-4-18(15)23)26(36)19-12-17(6-7-22(19)34)39-25-20(28)10-16(11-21(25)29)33-27(37)31-24(35)13-30-33/h2-7,10-13,15,34H,8-9,14H2,1H3,(H,31,35,37)
InChIKeyRPZBYQPBJBPIRL-UHFFFAOYSA-N
MW569.40 g/mol
LogP4.36
Rot. Bonds6

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide (PubChem CID 22339685) has the molecular formula C27H22Cl2N4O6 and a molecular weight of 569.40 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide
PubChem CID22339685
Molecular FormulaC27H22Cl2N4O6
Molecular Weight569.40 g/mol
Exact Mass568.09
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide
SMILESCN(CC1CCOc2ccccc21)C(=O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C27H22Cl2N4O6/c1-32(14-15-8-9-38-23-5-3-2-4-18(15)23)26(36)19-12-17(6-7-22(19)34)39-25-20(28)10-16(11-21(25)29)33-27(37)31-24(35)13-30-33/h2-7,10-13,15,34H,8-9,14H2,1H3,(H,31,35,37)
InChIKeyRPZBYQPBJBPIRL-UHFFFAOYSA-N
XLogP4.36
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide (CID 22339685) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide is CN(CC1CCOc2ccccc21)C(=O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide?
The InChIKey is RPZBYQPBJBPIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O6/c1-32(14-15-8-9-38-23-5-3-2-4-18(15)23)26(36)19-12-17(6-7-22(19)34)39-25-20(28)10-16(11-21(25)29)33-27(37)31-24(35)13-30-33/h2-7,10-13,15,34H,8-9,14H2,1H3,(H,31,35,37).
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide has a molecular weight of 569.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 22339685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).