ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C29H25ClN2O5 — CID 67288949

About ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67288949) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67288949
• Molecular Formula: C29H25ClN2O5
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.15
• IUPAC Name: ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc5cccc(C)c5n4)cc3)c(Cl)cc21
• InChI: InChI=1S/C29H25ClN2O5/c1-3-35-29(34)21-13-14-36-24-16-25(23(30)15-22(21)24)37-20-10-7-19(8-11-20)28(33)32-26-12-9-18-6-4-5-17(2)27(18)31-26/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,31,32,33)
• InChIKey: LVNKSUDQTKKEDM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67288949) is ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc5cccc(C)c5n4)cc3)c(Cl)cc21.

What is the InChIKey of ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is LVNKSUDQTKKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-3-35-29(34)21-13-14-36-24-16-25(23(30)15-22(21)24)37-20-10-7-19(8-11-20)28(33)32-26-12-9-18-6-4-5-17(2)27(18)31-26/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,31,32,33).

What are the key properties of ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 516.98 g/mol, XLogP of 6.67, 6 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-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67288949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).