5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione

C29H22ClNO5 — CID 59205851

IUPAC5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione
SMILESO=C1CCc2cc3c(c(Cl)c2O1)Oc1c(cc2c4c1CCCN4CCC2)C31OC(=O)c2ccccc21
InChIInChI=1S/C29H22ClNO5/c30-23-25-16(9-10-22(32)34-25)14-21-27(23)35-26-18-7-4-12-31-11-3-5-15(24(18)31)13-20(26)29(21)19-8-2-1-6-17(19)28(33)36-29/h1-2,6,8,13-14H,3-5,7,9-12H2
InChIKeyCMNLRLVKUXPLQQ-UHFFFAOYSA-N
MW499.95 g/mol
LogP5.46
Rot. Bonds

About 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione

5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione (PubChem CID 59205851) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione.

Molecular Properties

Compound Name5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione
PubChem CID59205851
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione
SMILESO=C1CCc2cc3c(c(Cl)c2O1)Oc1c(cc2c4c1CCCN4CCC2)C31OC(=O)c2ccccc21
InChIInChI=1S/C29H22ClNO5/c30-23-25-16(9-10-22(32)34-25)14-21-27(23)35-26-18-7-4-12-31-11-3-5-15(24(18)31)13-20(26)29(21)19-8-2-1-6-17(19)28(33)36-29/h1-2,6,8,13-14H,3-5,7,9-12H2
InChIKeyCMNLRLVKUXPLQQ-UHFFFAOYSA-N
XLogP5.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione?
The IUPAC name of 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione (CID 59205851) is 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione.
What is the SMILES notation for 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione?
The canonical SMILES for 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione is O=C1CCc2cc3c(c(Cl)c2O1)Oc1c(cc2c4c1CCCN4CCC2)C31OC(=O)c2ccccc21.
What is the InChIKey of 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione?
The InChIKey is CMNLRLVKUXPLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO5/c30-23-25-16(9-10-22(32)34-25)14-21-27(23)35-26-18-7-4-12-31-11-3-5-15(24(18)31)13-20(26)29(21)19-8-2-1-6-17(19)28(33)36-29/h1-2,6,8,13-14H,3-5,7,9-12H2.
What are the key properties of 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione?
5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione has a molecular weight of 499.95 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione is sourced from PubChem (CID 59205851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).