ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate

C29H26ClN3O5 — CID 90644459

IUPACethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2c1C
InChIInChI=1S/C29H26ClN3O5/c1-3-36-29(35)27-17(2)19-14-26(21(30)15-25(19)38-27)37-24-10-11-31-16-20(24)28(34)33-13-12-32(18-8-9-18)22-6-4-5-7-23(22)33/h4-7,10-11,14-16,18H,3,8-9,12-13H2,1-2H3
InChIKeyQMYRFJVIMVNOLH-UHFFFAOYSA-N
MW532.00 g/mol
LogP6.39
Rot. Bonds6

About ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate

ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 90644459) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID90644459
Molecular FormulaC29H26ClN3O5
Molecular Weight532.00 g/mol
Exact Mass531.16
IUPAC Nameethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2c1C
InChIInChI=1S/C29H26ClN3O5/c1-3-36-29(35)27-17(2)19-14-26(21(30)15-25(19)38-27)37-24-10-11-31-16-20(24)28(34)33-13-12-32(18-8-9-18)22-6-4-5-7-23(22)33/h4-7,10-11,14-16,18H,3,8-9,12-13H2,1-2H3
InChIKeyQMYRFJVIMVNOLH-UHFFFAOYSA-N
XLogP6.39
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate (CID 90644459) is ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2c1C.
What is the InChIKey of ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QMYRFJVIMVNOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-3-36-29(35)27-17(2)19-14-26(21(30)15-25(19)38-27)37-24-10-11-31-16-20(24)28(34)33-13-12-32(18-8-9-18)22-6-4-5-7-23(22)33/h4-7,10-11,14-16,18H,3,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 532.00 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 90644459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).