methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate

C29H32O6S — CID 163207849

IUPACmethyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccc(C)c(COCc2ccc(OC)cc2)c1)c1ccc(C2(C)OC=CO2)s1
InChIInChI=1S/C29H32O6S/c1-19-6-9-22(16-23(19)18-33-17-21-7-10-24(31-4)11-8-21)27(20(2)28(30)32-5)25-12-13-26(36-25)29(3)34-14-15-35-29/h6-16,20,27H,17-18H2,1-5H3
InChIKeyKPVXMWHEKLJOHQ-UHFFFAOYSA-N
MW508.64 g/mol
LogP6.41
Rot. Bonds10

About methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate

methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate (PubChem CID 163207849) has the molecular formula C29H32O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate
PubChem CID163207849
Molecular FormulaC29H32O6S
Molecular Weight508.64 g/mol
Exact Mass508.19
IUPAC Namemethyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccc(C)c(COCc2ccc(OC)cc2)c1)c1ccc(C2(C)OC=CO2)s1
InChIInChI=1S/C29H32O6S/c1-19-6-9-22(16-23(19)18-33-17-21-7-10-24(31-4)11-8-21)27(20(2)28(30)32-5)25-12-13-26(36-25)29(3)34-14-15-35-29/h6-16,20,27H,17-18H2,1-5H3
InChIKeyKPVXMWHEKLJOHQ-UHFFFAOYSA-N
XLogP6.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate with MolForge

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Related Compounds

benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate
CID 155179042
[3-amino-2-methyl-4-(methylamino)phenyl]-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]methanol
CID 144867631
methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155179029
[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane
CID 140880656
methyl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)propanoate
CID 102288966
methyl 2,3-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-4-methylbenzoate
CID 139404388
2-(3,4-dimethylphenyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92683587
methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate
CID 167150640
2-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 28570284
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
4-[(4-methoxyphenyl)methoxymethyl]-3-methylbenzenecarboximidamide
CID 114483735
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate?
The IUPAC name of methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate (CID 163207849) is methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate is COC(=O)C(C)C(c1ccc(C)c(COCc2ccc(OC)cc2)c1)c1ccc(C2(C)OC=CO2)s1.
What is the InChIKey of methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate?
The InChIKey is KPVXMWHEKLJOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6S/c1-19-6-9-22(16-23(19)18-33-17-21-7-10-24(31-4)11-8-21)27(20(2)28(30)32-5)25-12-13-26(36-25)29(3)34-14-15-35-29/h6-16,20,27H,17-18H2,1-5H3.
What are the key properties of methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate?
methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate has a molecular weight of 508.64 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate is sourced from PubChem (CID 163207849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).