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

C32H39FN2O4 — CID 67272312

IUPACmethyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCc2cccc(F)c2)c1
InChIInChI=1S/C32H39FN2O4/c1-4-5-6-7-8-19-34-32(37)35(2)28-14-10-12-26(22-28)29-17-15-24(16-18-31(36)38-3)21-30(29)39-23-25-11-9-13-27(33)20-25/h9-15,17,20-22H,4-8,16,18-19,23H2,1-3H3,(H,34,37)
InChIKeyLSYNNOVEIPGKTR-UHFFFAOYSA-N
MW534.67 g/mol
LogP7.29
Rot. Bonds14

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

methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (PubChem CID 67272312) has the molecular formula C32H39FN2O4 and a molecular weight of 534.67 g/mol. Its IUPAC name is methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
PubChem CID67272312
Molecular FormulaC32H39FN2O4
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Namemethyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCc2cccc(F)c2)c1
InChIInChI=1S/C32H39FN2O4/c1-4-5-6-7-8-19-34-32(37)35(2)28-14-10-12-26(22-28)29-17-15-24(16-18-31(36)38-3)21-30(29)39-23-25-11-9-13-27(33)20-25/h9-15,17,20-22H,4-8,16,18-19,23H2,1-3H3,(H,34,37)
InChIKeyLSYNNOVEIPGKTR-UHFFFAOYSA-N
XLogP7.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (CID 67272312) is methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCc2cccc(F)c2)c1.
What is the InChIKey of methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?
The InChIKey is LSYNNOVEIPGKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O4/c1-4-5-6-7-8-19-34-32(37)35(2)28-14-10-12-26(22-28)29-17-15-24(16-18-31(36)38-3)21-30(29)39-23-25-11-9-13-27(33)20-25/h9-15,17,20-22H,4-8,16,18-19,23H2,1-3H3,(H,34,37).
What are the key properties of methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?
methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate has a molecular weight of 534.67 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3-fluorophenyl)methoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 67272312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).