dimethyl 2-xanthen-9-ylidenepropanedioate

C18H14O5 — CID 15263203

IUPACdimethyl 2-xanthen-9-ylidenepropanedioate
SMILESCOC(=O)C(C(=O)OC)=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H14O5/c1-21-17(19)16(18(20)22-2)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10H,1-2H3
InChIKeyBGFVNUPPASSCLC-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.94
Rot. Bonds2

About dimethyl 2-xanthen-9-ylidenepropanedioate

dimethyl 2-xanthen-9-ylidenepropanedioate (PubChem CID 15263203) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is dimethyl 2-xanthen-9-ylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-xanthen-9-ylidenepropanedioate
PubChem CID15263203
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Namedimethyl 2-xanthen-9-ylidenepropanedioate
SMILESCOC(=O)C(C(=O)OC)=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H14O5/c1-21-17(19)16(18(20)22-2)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10H,1-2H3
InChIKeyBGFVNUPPASSCLC-UHFFFAOYSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-xanthen-9-ylidenepropanedioate?
The IUPAC name of dimethyl 2-xanthen-9-ylidenepropanedioate (CID 15263203) is dimethyl 2-xanthen-9-ylidenepropanedioate.
What is the SMILES notation for dimethyl 2-xanthen-9-ylidenepropanedioate?
The canonical SMILES for dimethyl 2-xanthen-9-ylidenepropanedioate is COC(=O)C(C(=O)OC)=C1c2ccccc2Oc2ccccc21.
What is the InChIKey of dimethyl 2-xanthen-9-ylidenepropanedioate?
The InChIKey is BGFVNUPPASSCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-21-17(19)16(18(20)22-2)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10H,1-2H3.
What are the key properties of dimethyl 2-xanthen-9-ylidenepropanedioate?
dimethyl 2-xanthen-9-ylidenepropanedioate has a molecular weight of 310.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-xanthen-9-ylidenepropanedioate is sourced from PubChem (CID 15263203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).