(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

C20H16ClNO7S — CID 55682437

IUPAC(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCCCc1cc(=O)oc2cc(OS(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)ccc12
InChIInChI=1S/C20H16ClNO7S/c1-2-3-11-6-20(24)28-16-7-12(4-5-13(11)16)29-30(25,26)18-9-17-15(8-14(18)21)22-19(23)10-27-17/h4-9H,2-3,10H2,1H3,(H,22,23)
InChIKeyBMRMGDJQZSXSHW-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.50
Rot. Bonds5

About (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (PubChem CID 55682437) has the molecular formula C20H16ClNO7S and a molecular weight of 449.87 g/mol. Its IUPAC name is (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.

Molecular Properties

Compound Name(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
PubChem CID55682437
Molecular FormulaC20H16ClNO7S
Molecular Weight449.87 g/mol
Exact Mass449.03
IUPAC Name(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCCCc1cc(=O)oc2cc(OS(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)ccc12
InChIInChI=1S/C20H16ClNO7S/c1-2-3-11-6-20(24)28-16-7-12(4-5-13(11)16)29-30(25,26)18-9-17-15(8-14(18)21)22-19(23)10-27-17/h4-9H,2-3,10H2,1H3,(H,22,23)
InChIKeyBMRMGDJQZSXSHW-UHFFFAOYSA-N
XLogP3.50
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The IUPAC name of (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (CID 55682437) is (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.
What is the SMILES notation for (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The canonical SMILES for (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is CCCc1cc(=O)oc2cc(OS(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)ccc12.
What is the InChIKey of (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The InChIKey is BMRMGDJQZSXSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO7S/c1-2-3-11-6-20(24)28-16-7-12(4-5-13(11)16)29-30(25,26)18-9-17-15(8-14(18)21)22-19(23)10-27-17/h4-9H,2-3,10H2,1H3,(H,22,23).
What are the key properties of (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate has a molecular weight of 449.87 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is sourced from PubChem (CID 55682437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).