methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate

C27H39NO5 — CID 118940034

IUPACmethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
SMILESCCC(CCCN(C)CCc1ccc(OC)c(C)c1)(C(=O)OC)c1ccc(CO)c(CO)c1
InChIInChI=1S/C27H39NO5/c1-6-27(26(31)33-5,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-8-11-25(32-4)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3
InChIKeyHJFYHACVXKTVHN-UHFFFAOYSA-N
MW457.61 g/mol
LogP3.76
Rot. Bonds13

About methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate

methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate (PubChem CID 118940034) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
PubChem CID118940034
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Namemethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
SMILESCCC(CCCN(C)CCc1ccc(OC)c(C)c1)(C(=O)OC)c1ccc(CO)c(CO)c1
InChIInChI=1S/C27H39NO5/c1-6-27(26(31)33-5,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-8-11-25(32-4)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3
InChIKeyHJFYHACVXKTVHN-UHFFFAOYSA-N
XLogP3.76
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The IUPAC name of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate (CID 118940034) is methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate.
What is the SMILES notation for methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The canonical SMILES for methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate is CCC(CCCN(C)CCc1ccc(OC)c(C)c1)(C(=O)OC)c1ccc(CO)c(CO)c1.
What is the InChIKey of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The InChIKey is HJFYHACVXKTVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-6-27(26(31)33-5,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-8-11-25(32-4)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3.
What are the key properties of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate has a molecular weight of 457.61 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate is sourced from PubChem (CID 118940034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).