methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate

C44H48O5 — CID 69129897

IUPACmethyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ccc(-c3ccc(OCC(=O)OC)c(CC(C)C)c3)c(Cc3cccc4ccccc34)c2)c(CC(C)C)c1
InChIInChI=1S/C44H48O5/c1-29(2)22-36-24-31(15-21-43(45)47-5)14-18-40(36)34-16-19-41(37(26-34)25-33-12-9-11-32-10-7-8-13-39(32)33)35-17-20-42(49-28-44(46)48-6)38(27-35)23-30(3)4/h7-14,16-20,24,26-27,29-30H,15,21-23,25,28H2,1-6H3
InChIKeyXIHYIZBXCOLBNC-UHFFFAOYSA-N
MW656.86 g/mol
LogP9.82
Rot. Bonds14

About methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate

methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate (PubChem CID 69129897) has the molecular formula C44H48O5 and a molecular weight of 656.86 g/mol. Its IUPAC name is methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate
PubChem CID69129897
Molecular FormulaC44H48O5
Molecular Weight656.86 g/mol
Exact Mass656.35
IUPAC Namemethyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ccc(-c3ccc(OCC(=O)OC)c(CC(C)C)c3)c(Cc3cccc4ccccc34)c2)c(CC(C)C)c1
InChIInChI=1S/C44H48O5/c1-29(2)22-36-24-31(15-21-43(45)47-5)14-18-40(36)34-16-19-41(37(26-34)25-33-12-9-11-32-10-7-8-13-39(32)33)35-17-20-42(49-28-44(46)48-6)38(27-35)23-30(3)4/h7-14,16-20,24,26-27,29-30H,15,21-23,25,28H2,1-6H3
InChIKeyXIHYIZBXCOLBNC-UHFFFAOYSA-N
XLogP9.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate (CID 69129897) is methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate is COC(=O)CCc1ccc(-c2ccc(-c3ccc(OCC(=O)OC)c(CC(C)C)c3)c(Cc3cccc4ccccc34)c2)c(CC(C)C)c1.
What is the InChIKey of methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate?
The InChIKey is XIHYIZBXCOLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O5/c1-29(2)22-36-24-31(15-21-43(45)47-5)14-18-40(36)34-16-19-41(37(26-34)25-33-12-9-11-32-10-7-8-13-39(32)33)35-17-20-42(49-28-44(46)48-6)38(27-35)23-30(3)4/h7-14,16-20,24,26-27,29-30H,15,21-23,25,28H2,1-6H3.
What are the key properties of methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate?
methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate has a molecular weight of 656.86 g/mol, XLogP of 9.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 69129897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).