methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate

C30H43NO4 — CID 69261117

IUPACmethyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)OC)cc2OCCCC)c1
InChIInChI=1S/C30H43NO4/c1-5-7-9-10-11-15-29(32)31(3)23-25-13-12-14-26(21-25)27-18-16-24(17-19-30(33)34-4)22-28(27)35-20-8-6-2/h12-14,16,18,21-22H,5-11,15,17,19-20,23H2,1-4H3
InChIKeyBYSWOTMHEWQZOE-UHFFFAOYSA-N
MW481.68 g/mol
LogP6.96
Rot. Bonds16

About methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate

methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate (PubChem CID 69261117) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
PubChem CID69261117
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Namemethyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)OC)cc2OCCCC)c1
InChIInChI=1S/C30H43NO4/c1-5-7-9-10-11-15-29(32)31(3)23-25-13-12-14-26(21-25)27-18-16-24(17-19-30(33)34-4)22-28(27)35-20-8-6-2/h12-14,16,18,21-22H,5-11,15,17,19-20,23H2,1-4H3
InChIKeyBYSWOTMHEWQZOE-UHFFFAOYSA-N
XLogP6.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 67272128
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
3-[3-(butylamino)-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11568347
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
3-[2-fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11718581
methyl 3-[4-[[3-(2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 23083192
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate (CID 69261117) is methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate is CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)OC)cc2OCCCC)c1.
What is the InChIKey of methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate?
The InChIKey is BYSWOTMHEWQZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-5-7-9-10-11-15-29(32)31(3)23-25-13-12-14-26(21-25)27-18-16-24(17-19-30(33)34-4)22-28(27)35-20-8-6-2/h12-14,16,18,21-22H,5-11,15,17,19-20,23H2,1-4H3.
What are the key properties of methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate?
methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate has a molecular weight of 481.68 g/mol, XLogP of 6.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-butoxy-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 69261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).