methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate

C32H33NO4 — CID 58903135

IUPACmethyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3ccc(OCCCc4ccccn4)cc3C)c2)cc1
InChIInChI=1S/C32H33NO4/c1-24-21-30(36-20-6-10-28-9-3-4-19-33-28)16-17-31(24)27-8-5-7-26(22-27)23-37-29-14-11-25(12-15-29)13-18-32(34)35-2/h3-5,7-9,11-12,14-17,19,21-22H,6,10,13,18,20,23H2,1-2H3
InChIKeyWWZXDQMLKOEHSI-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.75
Rot. Bonds12

About methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate

methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 58903135) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
PubChem CID58903135
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Namemethyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3ccc(OCCCc4ccccn4)cc3C)c2)cc1
InChIInChI=1S/C32H33NO4/c1-24-21-30(36-20-6-10-28-9-3-4-19-33-28)16-17-31(24)27-8-5-7-26(22-27)23-37-29-14-11-25(12-15-29)13-18-32(34)35-2/h3-5,7-9,11-12,14-17,19,21-22H,6,10,13,18,20,23H2,1-2H3
InChIKeyWWZXDQMLKOEHSI-UHFFFAOYSA-N
XLogP6.75
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
methyl 3-[4-[(3-pyridin-2-ylphenyl)methoxy]phenyl]propanoate
CID 23159922
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
methyl 3-[4-[[3-(2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 23083192
methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate
CID 23159874
methyl 3-[3-(4-hydroxy-2-methylphenyl)phenyl]propanoate
CID 67528095
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate
CID 123182715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate (CID 58903135) is methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2cccc(-c3ccc(OCCCc4ccccn4)cc3C)c2)cc1.
What is the InChIKey of methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is WWZXDQMLKOEHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-24-21-30(36-20-6-10-28-9-3-4-19-33-28)16-17-31(24)27-8-5-7-26(22-27)23-37-29-14-11-25(12-15-29)13-18-32(34)35-2/h3-5,7-9,11-12,14-17,19,21-22H,6,10,13,18,20,23H2,1-2H3.
What are the key properties of methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 495.62 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 58903135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).