5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one

C31H44O6 — CID 91737292

IUPAC5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCCCOc1cc(OCCCC)c2c(c1)OC(c1ccc(OCCCC)c(OCCCC)c1)CC2=O
InChIInChI=1S/C31H44O6/c1-5-9-15-33-24-20-29(36-18-12-8-4)31-25(32)22-27(37-30(31)21-24)23-13-14-26(34-16-10-6-2)28(19-23)35-17-11-7-3/h13-14,19-21,27H,5-12,15-18,22H2,1-4H3
InChIKeyMASFMYYRSLVBSX-UHFFFAOYSA-N
MW512.69 g/mol
LogP8.11
Rot. Bonds17

About 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one

5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 91737292) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID91737292
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCCCOc1cc(OCCCC)c2c(c1)OC(c1ccc(OCCCC)c(OCCCC)c1)CC2=O
InChIInChI=1S/C31H44O6/c1-5-9-15-33-24-20-29(36-18-12-8-4)31-25(32)22-27(37-30(31)21-24)23-13-14-26(34-16-10-6-2)28(19-23)35-17-11-7-3/h13-14,19-21,27H,5-12,15-18,22H2,1-4H3
InChIKeyMASFMYYRSLVBSX-UHFFFAOYSA-N
XLogP8.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one (CID 91737292) is 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one is CCCCOc1cc(OCCCC)c2c(c1)OC(c1ccc(OCCCC)c(OCCCC)c1)CC2=O.
What is the InChIKey of 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is MASFMYYRSLVBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-5-9-15-33-24-20-29(36-18-12-8-4)31-25(32)22-27(37-30(31)21-24)23-13-14-26(34-16-10-6-2)28(19-23)35-17-11-7-3/h13-14,19-21,27H,5-12,15-18,22H2,1-4H3.
What are the key properties of 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one?
5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 512.69 g/mol, XLogP of 8.11, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 91737292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).