methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate

C23H30N2O4 — CID 67273049

IUPACmethyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2O)c1
InChIInChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)19-9-7-8-18(16-19)20-12-10-17(15-21(20)26)11-13-22(27)29-3/h7-10,12,15-16,26H,4-6,11,13-14H2,1-3H3,(H,24,28)
InChIKeyQISDZRSREZQZNO-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.50
Rot. Bonds9

About methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate

methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate (PubChem CID 67273049) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
PubChem CID67273049
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2O)c1
InChIInChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)19-9-7-8-18(16-19)20-12-10-17(15-21(20)26)11-13-22(27)29-3/h7-10,12,15-16,26H,4-6,11,13-14H2,1-3H3,(H,24,28)
InChIKeyQISDZRSREZQZNO-UHFFFAOYSA-N
XLogP4.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 4-(3-(3-(3-(4-(3-hydroxyphenyl)piperidin-1-yl)propyl)ureido)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44349281
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
CID 146503692
3-[3'-(3-Heptyl-1-methylureido)-2-(4,4,4-trifluorobutoxy)biphenyl-4-yl]propanoic acid
CID 11511976
3-[3'-(3-Heptyl-1-methylureido)-2-(3,3,3-trifluoropropoxy)biphenyl-4-yl]propanoic acid
CID 11613131
3-[2-(3-Fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoic acid
CID 11613311
3-[2-(4-Fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoic acid
CID 11670857
3-[4-[3-[Heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 11685589
3-[4-[3-[Heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 11699778
Methyl 3-[2-(4-fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoate
CID 67271470
Methyl 3-[2-(3-fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoate
CID 67272312
3-[2-Ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67272609
Methyl 3-[3'-(3-heptyl-1-methylureido)-2-(3,3,3-trifluoropropoxy)biphenyl-4-yl]propanoate
CID 67272677

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate (CID 67273049) is methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate is CCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2O)c1.
What is the InChIKey of methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
The InChIKey is QISDZRSREZQZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)19-9-7-8-18(16-19)20-12-10-17(15-21(20)26)11-13-22(27)29-3/h7-10,12,15-16,26H,4-6,11,13-14H2,1-3H3,(H,24,28).
What are the key properties of methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate?
methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate has a molecular weight of 398.50 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 67273049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).