3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid

C27H29ClN2O8S — CID 175705237

About 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid

3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid (PubChem CID 175705237) has the molecular formula C27H29ClN2O8S and a molecular weight of 577.06 g/mol. Its IUPAC name is 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid
• PubChem CID: 175705237
• Molecular Formula: C27H29ClN2O8S
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.13
• IUPAC Name: 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)CCCN(CCCS(=O)(=O)O)c1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2ccccc12
• InChI: InChI=1S/C27H29ClN2O8S/c1-27(2,3)38-22(31)10-6-13-30(14-7-15-39(33,34)35)24-18-8-4-5-9-20(18)37-26(32)23(24)25-29-19-16-17(28)11-12-21(19)36-25/h4-5,8-9,11-12,16H,6-7,10,13-15H2,1-3H3,(H,33,34,35)
• InChIKey: MZUKQZIKKRAXGF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 140.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid?

The IUPAC name of 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid (CID 175705237) is 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid?

The canonical SMILES for 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid is CC(C)(C)OC(=O)CCCN(CCCS(=O)(=O)O)c1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2ccccc12.

What is the InChIKey of 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid?

The InChIKey is MZUKQZIKKRAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O8S/c1-27(2,3)38-22(31)10-6-13-30(14-7-15-39(33,34)35)24-18-8-4-5-9-20(18)37-26(32)23(24)25-29-19-16-17(28)11-12-21(19)36-25/h4-5,8-9,11-12,16H,6-7,10,13-15H2,1-3H3,(H,33,34,35).

What are the key properties of 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid?

3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid has a molecular weight of 577.06 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-4-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 175705237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).