2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid

C32H29ClF4N2O8 — CID 173118504

About 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid

2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid (PubChem CID 173118504) has the molecular formula C32H29ClF4N2O8 and a molecular weight of 681.03 g/mol. Its IUPAC name is 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
• PubChem CID: 173118504
• Molecular Formula: C32H29ClF4N2O8
• Molecular Weight: 681.03 g/mol
• Exact Mass: 680.15
• IUPAC Name: 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1cc2c(-c3cccc(C=CC(=O)O)c3)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc2cc1Cl.OCCN(CO)CO
• InChI: InChI=1S/C28H18ClF4NO5.C4H11NO3/c1-14-9-18-23(13-21(14)29)39-27(38)19(26(18)16-4-2-3-15(10-16)5-8-25(36)37)12-24(35)34-22-7-6-17(30)11-20(22)28(31,32)33;6-2-1-5(3-7)4-8/h2-11,13H,12H2,1H3,(H,34,35)(H,36,37);6-8H,1-4H2
• InChIKey: IKSZGQBEAPDXGG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 160.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid (CID 173118504) is 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid is Cc1cc2c(-c3cccc(C=CC(=O)O)c3)c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc2cc1Cl.OCCN(CO)CO.

What is the InChIKey of 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

The InChIKey is IKSZGQBEAPDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF4NO5.C4H11NO3/c1-14-9-18-23(13-21(14)29)39-27(38)19(26(18)16-4-2-3-15(10-16)5-8-25(36)37)12-24(35)34-22-7-6-17(30)11-20(22)28(31,32)33;6-2-1-5(3-7)4-8/h2-11,13H,12H2,1H3,(H,34,35)(H,36,37);6-8H,1-4H2.

What are the key properties of 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 681.03 g/mol, XLogP of 5.04, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 173118504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).