methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate

C25H34N2O4 — CID 11582687

IUPACmethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2O)c1
InChIInChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(30)27(2)21-11-9-10-20(18-21)22-14-12-19(17-23(22)28)13-15-24(29)31-3/h9-12,14,17-18,28H,4-8,13,15-16H2,1-3H3,(H,26,30)
InChIKeyVOHHAQRRJDBZRS-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.28
Rot. Bonds11

About methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate

methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate (PubChem CID 11582687) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate
PubChem CID11582687
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namemethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2O)c1
InChIInChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(30)27(2)21-11-9-10-20(18-21)22-14-12-19(17-23(22)28)13-15-24(29)31-3/h9-12,14,17-18,28H,4-8,13,15-16H2,1-3H3,(H,26,30)
InChIKeyVOHHAQRRJDBZRS-UHFFFAOYSA-N
XLogP5.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.28
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-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate (CID 11582687) is methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2O)c1.
What is the InChIKey of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate?
The InChIKey is VOHHAQRRJDBZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(30)27(2)21-11-9-10-20(18-21)22-14-12-19(17-23(22)28)13-15-24(29)31-3/h9-12,14,17-18,28H,4-8,13,15-16H2,1-3H3,(H,26,30).
What are the key properties of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate?
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate has a molecular weight of 426.56 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoate is sourced from PubChem (CID 11582687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).