5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one

C38H44O6 — CID 87241660

IUPAC5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)c(C#CCCCCCCCCCCCOCc2ccccc2)c1
InChIInChI=1S/C38H44O6/c1-40-31-21-22-33(35-27-34(39)38-36(42-3)25-32(41-2)26-37(38)44-35)30(24-31)20-16-11-9-7-5-4-6-8-10-12-17-23-43-28-29-18-14-13-15-19-29/h13-15,18-19,21-22,24-27H,4-12,17,23,28H2,1-3H3
InChIKeyQTDQMEMMRDGNLW-UHFFFAOYSA-N
MW596.76 g/mol
LogP8.96
Rot. Bonds17

About 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one

5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one (PubChem CID 87241660) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one
PubChem CID87241660
Molecular FormulaC38H44O6
Molecular Weight596.76 g/mol
Exact Mass596.31
IUPAC Name5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)c(C#CCCCCCCCCCCCOCc2ccccc2)c1
InChIInChI=1S/C38H44O6/c1-40-31-21-22-33(35-27-34(39)38-36(42-3)25-32(41-2)26-37(38)44-35)30(24-31)20-16-11-9-7-5-4-6-8-10-12-17-23-43-28-29-18-14-13-15-19-29/h13-15,18-19,21-22,24-27H,4-12,17,23,28H2,1-3H3
InChIKeyQTDQMEMMRDGNLW-UHFFFAOYSA-N
XLogP8.96
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one?
The IUPAC name of 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one (CID 87241660) is 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one?
The canonical SMILES for 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one is COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)c(C#CCCCCCCCCCCCOCc2ccccc2)c1.
What is the InChIKey of 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one?
The InChIKey is QTDQMEMMRDGNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O6/c1-40-31-21-22-33(35-27-34(39)38-36(42-3)25-32(41-2)26-37(38)44-35)30(24-31)20-16-11-9-7-5-4-6-8-10-12-17-23-43-28-29-18-14-13-15-19-29/h13-15,18-19,21-22,24-27H,4-12,17,23,28H2,1-3H3.
What are the key properties of 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one?
5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one has a molecular weight of 596.76 g/mol, XLogP of 8.96, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2-[4-methoxy-2-(13-phenylmethoxytridec-1-ynyl)phenyl]chromen-4-one is sourced from PubChem (CID 87241660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).