6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one

C31H21ClN2O5 — CID 1216279

IUPAC6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)c3oc4ccc(Cl)cc4c3-c3cnc4c(c3)COc3ccccc3-4)cc21
InChIInChI=1S/C31H21ClN2O5/c1-2-34-23-12-17(7-9-26(23)38-16-27(34)35)30(36)31-28(22-13-20(32)8-10-25(22)39-31)18-11-19-15-37-24-6-4-3-5-21(24)29(19)33-14-18/h3-14H,2,15-16H2,1H3
InChIKeyHBCDZVBZMPWSGX-UHFFFAOYSA-N
MW536.97 g/mol
LogP6.68
Rot. Bonds4

About 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one

6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one (PubChem CID 1216279) has the molecular formula C31H21ClN2O5 and a molecular weight of 536.97 g/mol. Its IUPAC name is 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one
PubChem CID1216279
Molecular FormulaC31H21ClN2O5
Molecular Weight536.97 g/mol
Exact Mass536.11
IUPAC Name6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(C(=O)c3oc4ccc(Cl)cc4c3-c3cnc4c(c3)COc3ccccc3-4)cc21
InChIInChI=1S/C31H21ClN2O5/c1-2-34-23-12-17(7-9-26(23)38-16-27(34)35)30(36)31-28(22-13-20(32)8-10-25(22)39-31)18-11-19-15-37-24-6-4-3-5-21(24)29(19)33-14-18/h3-14H,2,15-16H2,1H3
InChIKeyHBCDZVBZMPWSGX-UHFFFAOYSA-N
XLogP6.68
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one (CID 1216279) is 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(C(=O)c3oc4ccc(Cl)cc4c3-c3cnc4c(c3)COc3ccccc3-4)cc21.
What is the InChIKey of 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one?
The InChIKey is HBCDZVBZMPWSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O5/c1-2-34-23-12-17(7-9-26(23)38-16-27(34)35)30(36)31-28(22-13-20(32)8-10-25(22)39-31)18-11-19-15-37-24-6-4-3-5-21(24)29(19)33-14-18/h3-14H,2,15-16H2,1H3.
What are the key properties of 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one?
6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one has a molecular weight of 536.97 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-3-(5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-carbonyl]-4-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1216279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).