6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C28H23ClN2O6 — CID 67287633

About 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67287633) has the molecular formula C28H23ClN2O6 and a molecular weight of 518.95 g/mol. Its IUPAC name is 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 67287633
• Molecular Formula: C28H23ClN2O6
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.12
• IUPAC Name: 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: CCc1oc(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)nc1-c1ccccc1
• InChI: InChI=1S/C28H23ClN2O6/c1-2-22-25(16-6-4-3-5-7-16)30-28(37-22)31-26(32)17-8-10-18(11-9-17)36-24-15-23-20(14-21(24)29)19(27(33)34)12-13-35-23/h3-11,14-15,19H,2,12-13H2,1H3,(H,33,34)(H,30,31,32)
• InChIKey: UYFCDGODSUGZPJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67287633) is 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is CCc1oc(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)nc1-c1ccccc1.

What is the InChIKey of 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is UYFCDGODSUGZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O6/c1-2-22-25(16-6-4-3-5-7-16)30-28(37-22)31-26(32)17-8-10-18(11-9-17)36-24-15-23-20(14-21(24)29)19(27(33)34)12-13-35-23/h3-11,14-15,19H,2,12-13H2,1H3,(H,33,34)(H,30,31,32).

What are the key properties of 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 518.95 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67287633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).