disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate

C17H11ClN2Na2O5 — CID 46885025

IUPACdisodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate
SMILESO=C([O-])C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H13ClN2O5.2Na/c18-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)15(19-20)25-14(16(21)22)17(23)24;;/h1-8,14H,9H2,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyPCEHTGYRGTZMRV-UHFFFAOYSA-L
MW404.72 g/mol
LogP-6.01
Rot. Bonds6

About disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate

disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate (PubChem CID 46885025) has the molecular formula C17H11ClN2Na2O5 and a molecular weight of 404.72 g/mol. Its IUPAC name is disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate.

Molecular Properties

Compound Namedisodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate
PubChem CID46885025
Molecular FormulaC17H11ClN2Na2O5
Molecular Weight404.72 g/mol
Exact Mass404.02
IUPAC Namedisodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate
SMILESO=C([O-])C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H13ClN2O5.2Na/c18-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)15(19-20)25-14(16(21)22)17(23)24;;/h1-8,14H,9H2,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyPCEHTGYRGTZMRV-UHFFFAOYSA-L
XLogP-6.01
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.72
LogP ≤ 5-6.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate?
The IUPAC name of disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate (CID 46885025) is disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate.
What is the SMILES notation for disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate?
The canonical SMILES for disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate is O=C([O-])C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate?
The InChIKey is PCEHTGYRGTZMRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13ClN2O5.2Na/c18-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)15(19-20)25-14(16(21)22)17(23)24;;/h1-8,14H,9H2,(H,21,22)(H,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate?
disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate has a molecular weight of 404.72 g/mol, XLogP of -6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioate is sourced from PubChem (CID 46885025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).