3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid

C29H24ClNO6 — CID 59205822

IUPAC3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccccc21
InChIInChI=1S/C29H24ClNO6/c30-23-25(34)16(9-10-22(32)33)14-21-27(23)36-26-18-7-4-12-31-11-3-5-15(24(18)31)13-20(26)29(21)19-8-2-1-6-17(19)28(35)37-29/h1-2,6,8,13-14,34H,3-5,7,9-12H2,(H,32,33)
InChIKeyJWNXVAWVZMPTSQ-UHFFFAOYSA-N
MW517.97 g/mol
LogP5.33
Rot. Bonds3

About 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid

3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid (PubChem CID 59205822) has the molecular formula C29H24ClNO6 and a molecular weight of 517.97 g/mol. Its IUPAC name is 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid.

Molecular Properties

Compound Name3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid
PubChem CID59205822
Molecular FormulaC29H24ClNO6
Molecular Weight517.97 g/mol
Exact Mass517.13
IUPAC Name3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccccc21
InChIInChI=1S/C29H24ClNO6/c30-23-25(34)16(9-10-22(32)33)14-21-27(23)36-26-18-7-4-12-31-11-3-5-15(24(18)31)13-20(26)29(21)19-8-2-1-6-17(19)28(35)37-29/h1-2,6,8,13-14,34H,3-5,7,9-12H2,(H,32,33)
InChIKeyJWNXVAWVZMPTSQ-UHFFFAOYSA-N
XLogP5.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid?
The IUPAC name of 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid (CID 59205822) is 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid.
What is the SMILES notation for 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid?
The canonical SMILES for 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid is O=C(O)CCc1cc2c(c(Cl)c1O)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccccc21.
What is the InChIKey of 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid?
The InChIKey is JWNXVAWVZMPTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO6/c30-23-25(34)16(9-10-22(32)33)14-21-27(23)36-26-18-7-4-12-31-11-3-5-15(24(18)31)13-20(26)29(21)19-8-2-1-6-17(19)28(35)37-29/h1-2,6,8,13-14,34H,3-5,7,9-12H2,(H,32,33).
What are the key properties of 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid?
3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid has a molecular weight of 517.97 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid is sourced from PubChem (CID 59205822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).