[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate

C34H41NO5 — CID 141228837

IUPAC[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C34H41NO5/c1-24(2)13-8-5-6-11-18-32(36)35-23-26-19-20-30(31(21-26)39-4)40-34(38)25(3)28-16-12-17-29(22-28)33(37)27-14-9-7-10-15-27/h7,9-10,12,14-17,19-22,24-25H,5-6,8,11,13,18,23H2,1-4H3,(H,35,36)
InChIKeyYSLDXJYCYDLRNC-UHFFFAOYSA-N
MW543.70 g/mol
LogP7.25
Rot. Bonds15

About [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate (PubChem CID 141228837) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate
PubChem CID141228837
Molecular FormulaC34H41NO5
Molecular Weight543.70 g/mol
Exact Mass543.30
IUPAC Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C34H41NO5/c1-24(2)13-8-5-6-11-18-32(36)35-23-26-19-20-30(31(21-26)39-4)40-34(38)25(3)28-16-12-17-29(22-28)33(37)27-14-9-7-10-15-27/h7,9-10,12,14-17,19-22,24-25H,5-6,8,11,13,18,23H2,1-4H3,(H,35,36)
InChIKeyYSLDXJYCYDLRNC-UHFFFAOYSA-N
XLogP7.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate?
The IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate (CID 141228837) is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate is COc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate?
The InChIKey is YSLDXJYCYDLRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-24(2)13-8-5-6-11-18-32(36)35-23-26-19-20-30(31(21-26)39-4)40-34(38)25(3)28-16-12-17-29(22-28)33(37)27-14-9-7-10-15-27/h7,9-10,12,14-17,19-22,24-25H,5-6,8,11,13,18,23H2,1-4H3,(H,35,36).
What are the key properties of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate?
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate has a molecular weight of 543.70 g/mol, XLogP of 7.25, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 141228837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).