3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid

C33H33FN2O5 — CID 118455333

IUPAC3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C33H33FN2O5/c1-22-27(9-6-10-30(22)24-7-4-3-5-8-24)20-40-29-13-11-26(19-35-15-16-36-23(2)37)32(18-29)41-21-28-17-25(33(38)39)12-14-31(28)34/h3-14,17-18,35H,15-16,19-21H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyPMEKKDHINOTBOJ-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.88
Rot. Bonds13

About 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid

3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid (PubChem CID 118455333) has the molecular formula C33H33FN2O5 and a molecular weight of 556.63 g/mol. Its IUPAC name is 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
PubChem CID118455333
Molecular FormulaC33H33FN2O5
Molecular Weight556.63 g/mol
Exact Mass556.24
IUPAC Name3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C33H33FN2O5/c1-22-27(9-6-10-30(22)24-7-4-3-5-8-24)20-40-29-13-11-26(19-35-15-16-36-23(2)37)32(18-29)41-21-28-17-25(33(38)39)12-14-31(28)34/h3-14,17-18,35H,15-16,19-21H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyPMEKKDHINOTBOJ-UHFFFAOYSA-N
XLogP5.88
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid (CID 118455333) is 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?
The InChIKey is PMEKKDHINOTBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O5/c1-22-27(9-6-10-30(22)24-7-4-3-5-8-24)20-40-29-13-11-26(19-35-15-16-36-23(2)37)32(18-29)41-21-28-17-25(33(38)39)12-14-31(28)34/h3-14,17-18,35H,15-16,19-21H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid?
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid has a molecular weight of 556.63 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 118455333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).