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

C33H40O8 — CID 14722853

IUPACmethyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate
SMILESCCCc1c(OCC#CCOc2ccc3c(c2CCC)OC(C)(CCC(=O)OC)CC3=O)ccc(C(C)=O)c1OC
InChIInChI=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
InChIKeyVPSUBUPQLSACDR-UHFFFAOYSA-N
MW564.68 g/mol
LogP5.94
Rot. Bonds13

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 Namemethyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate
PubChem CID14722853
Molecular FormulaC33H40O8
Molecular Weight564.68 g/mol
Exact Mass564.27
IUPAC Namemethyl 3-[7-[4-(4-acetyl-3-methoxy-2-propylphenoxy)but-2-ynoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoate
SMILESCCCc1c(OCC#CCOc2ccc3c(c2CCC)OC(C)(CCC(=O)OC)CC3=O)ccc(C(C)=O)c1OC
InChIInChI=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
InChIKeyVPSUBUPQLSACDR-UHFFFAOYSA-N
XLogP5.94
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).