[4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate

C26H26N2O5 — CID 68926691

IUPAC[4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(OC(=O)c2ccccc2C)ccc1-c1ccc2c(c1CO)NC(=O)C(C)(C)N2
InChIInChI=1S/C26H26N2O5/c1-15-7-5-6-8-17(15)24(30)33-16-9-10-19(22(13-16)32-4)18-11-12-21-23(20(18)14-29)27-25(31)26(2,3)28-21/h5-13,28-29H,14H2,1-4H3,(H,27,31)
InChIKeyUFCQKGRBJBMHIP-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.52
Rot. Bonds5

About [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate

[4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate (PubChem CID 68926691) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate
PubChem CID68926691
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(OC(=O)c2ccccc2C)ccc1-c1ccc2c(c1CO)NC(=O)C(C)(C)N2
InChIInChI=1S/C26H26N2O5/c1-15-7-5-6-8-17(15)24(30)33-16-9-10-19(22(13-16)32-4)18-11-12-21-23(20(18)14-29)27-25(31)26(2,3)28-21/h5-13,28-29H,14H2,1-4H3,(H,27,31)
InChIKeyUFCQKGRBJBMHIP-UHFFFAOYSA-N
XLogP4.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate (CID 68926691) is [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate is COc1cc(OC(=O)c2ccccc2C)ccc1-c1ccc2c(c1CO)NC(=O)C(C)(C)N2.
What is the InChIKey of [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate?
The InChIKey is UFCQKGRBJBMHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-15-7-5-6-8-17(15)24(30)33-16-9-10-19(22(13-16)32-4)18-11-12-21-23(20(18)14-29)27-25(31)26(2,3)28-21/h5-13,28-29H,14H2,1-4H3,(H,27,31).
What are the key properties of [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate?
[4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate has a molecular weight of 446.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 68926691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).