methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate

C27H30O5 — CID 171715670

IUPACmethyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CCc2cccc(CCc3cc(OC)cc(OC)c3)c2)cc1OC
InChIInChI=1S/C27H30O5/c1-29-23-15-22(16-24(18-23)30-2)11-10-20-7-5-6-19(14-20)8-9-21-12-13-25(27(28)32-4)26(17-21)31-3/h5-7,12-18H,8-11H2,1-4H3
InChIKeyUDLYRGHDRBCQRX-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.07
Rot. Bonds10

About methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate

methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate (PubChem CID 171715670) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
PubChem CID171715670
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Namemethyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CCc2cccc(CCc3cc(OC)cc(OC)c3)c2)cc1OC
InChIInChI=1S/C27H30O5/c1-29-23-15-22(16-24(18-23)30-2)11-10-20-7-5-6-19(14-20)8-9-21-12-13-25(27(28)32-4)26(17-21)31-3/h5-7,12-18H,8-11H2,1-4H3
InChIKeyUDLYRGHDRBCQRX-UHFFFAOYSA-N
XLogP5.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid
CID 175639760
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
CID 171661674
1,3-dimethoxy-5-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870902
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
1,2,3-trimethoxy-5-[2-[3-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 171715581
methyl 4-(cyclopropylmethyl)-2-methoxybenzoate
CID 172691889
1-methoxy-3-[2-methoxy-4-[2-(3-methoxyphenyl)ethyl]phenoxy]-5-[2-(4-methoxyphenyl)ethyl]benzene
CID 172871177
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869618
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
methyl 4-amino-2-[(3-methoxyphenyl)methoxy]benzoate
CID 106954943

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate (CID 171715670) is methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate is COC(=O)c1ccc(CCc2cccc(CCc3cc(OC)cc(OC)c3)c2)cc1OC.
What is the InChIKey of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate?
The InChIKey is UDLYRGHDRBCQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-29-23-15-22(16-24(18-23)30-2)11-10-20-7-5-6-19(14-20)8-9-21-12-13-25(27(28)32-4)26(17-21)31-3/h5-7,12-18H,8-11H2,1-4H3.
What are the key properties of methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate?
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate has a molecular weight of 434.53 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate is sourced from PubChem (CID 171715670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).