methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate

About methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate

methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate (PubChem CID 14722853) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate.

Molecular Properties

Compound Name	methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate
PubChem CID	14722853
Molecular Formula	C33H40O8
Molecular Weight	564.68 g/mol
Exact Mass	564.27
IUPAC Name	methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate
SMILES	CCCc1c(OCC#CCOc2ccc3c(c2CCC)OC(C)(CCC(=O)OC)CC3=O)ccc(C(C)=O)c1OC
InChI	InChI=1S/C33H40O8/c1-7-11-25-28(15-13-23(22(3)34)31(25)38-6)39-19-9-10-20-40-29-16-14-24-27(35)21-33(4,18-17-30(36)37-5)41-32(24)26(29)12-8-2/h13-16H,7-8,11-12,17-21H2,1-6H3
InChIKey	VPSUBUPQLSACDR-UHFFFAOYSA-N
XLogP	5.94
TPSA	97.36 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate?

The IUPAC name of methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate (CID 14722853) is methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate.

What is the SMILES notation for methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate?

The canonical SMILES for methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate is CCCc1c(OCC#CCOc2ccc3c(c2CCC)OC(C)(CCC(=O)OC)CC3=O)ccc(C(C)=O)c1OC.

What is the InChIKey of methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate?

The InChIKey is VPSUBUPQLSACDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O8/c1-7-11-25-28(15-13-23(22(3)34)31(25)38-6)39-19-9-10-20-40-29-16-14-24-27(35)21-33(4,18-17-30(36)37-5)41-32(24)26(29)12-8-2/h13-16H,7-8,11-12,17-21H2,1-6H3.

What are the key properties of methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate?

methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate has a molecular weight of 564.68 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate is sourced from PubChem (CID 14722853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).