ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C29H27ClF3NO6 — CID 67080870

About ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080870) has the molecular formula C29H27ClF3NO6 and a molecular weight of 577.98 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67080870
• Molecular Formula: C29H27ClF3NO6
• Molecular Weight: 577.98 g/mol
• Exact Mass: 577.15
• IUPAC Name: ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NC(Cc4ccc(C(F)(F)F)cc4)OC)cc3)c(Cl)cc21
• InChI: InChI=1S/C29H27ClF3NO6/c1-3-38-28(36)21-12-13-39-24-16-25(23(30)15-22(21)24)40-20-10-6-18(7-11-20)27(35)34-26(37-2)14-17-4-8-19(9-5-17)29(31,32)33/h4-11,15-16,21,26H,3,12-14H2,1-2H3,(H,34,35)
• InChIKey: HMULZGJVUIAKBK-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080870) is ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NC(Cc4ccc(C(F)(F)F)cc4)OC)cc3)c(Cl)cc21.

What is the InChIKey of ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is HMULZGJVUIAKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3NO6/c1-3-38-28(36)21-12-13-39-24-16-25(23(30)15-22(21)24)40-20-10-6-18(7-11-20)27(35)34-26(37-2)14-17-4-8-19(9-5-17)29(31,32)33/h4-11,15-16,21,26H,3,12-14H2,1-2H3,(H,34,35).

What are the key properties of ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 577.98 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7-[4-[[1-methoxy-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).