3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid

C31H30N2O5 — CID 10118369

IUPAC3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1CNC(=O)c1ccccn1
InChIInChI=1S/C31H30N2O5/c34-30(35)17-13-25-12-16-28(21-26(25)22-33-31(36)29-9-4-5-18-32-29)38-20-6-19-37-27-14-10-24(11-15-27)23-7-2-1-3-8-23/h1-5,7-12,14-16,18,21H,6,13,17,19-20,22H2,(H,33,36)(H,34,35)
InChIKeyCDXGNWGFOLISRY-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.54
Rot. Bonds13

About 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid

3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid (PubChem CID 10118369) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
PubChem CID10118369
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1CNC(=O)c1ccccn1
InChIInChI=1S/C31H30N2O5/c34-30(35)17-13-25-12-16-28(21-26(25)22-33-31(36)29-9-4-5-18-32-29)38-20-6-19-37-27-14-10-24(11-15-27)23-7-2-1-3-8-23/h1-5,7-12,14-16,18,21H,6,13,17,19-20,22H2,(H,33,36)(H,34,35)
InChIKeyCDXGNWGFOLISRY-UHFFFAOYSA-N
XLogP5.54
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(2-chlorobenzoyl)amino]methyl]-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 142193726
3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10282849
3-[2-[[[3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 59759490
N-[[4-(2-methoxyethoxy)phenyl]methyl]pyridine-2-carboxamide
CID 110793787
3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride
CID 69414795
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
N-[[7-chloro-2-oxo-1-(2-phenoxyethyl)quinolin-3-yl]methyl]pyridine-2-carboxamide
CID 163359187
3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979022
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(5-phenylpentanoylamino)methyl]phenyl]propanoic acid
CID 58978995
3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979382
3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 142193709
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[5-(trifluoromethyl)furan-2-carbonyl]amino]methyl]phenyl]propanoic acid
CID 58979081

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid (CID 10118369) is 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1CNC(=O)c1ccccn1.
What is the InChIKey of 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The InChIKey is CDXGNWGFOLISRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c34-30(35)17-13-25-12-16-28(21-26(25)22-33-31(36)29-9-4-5-18-32-29)38-20-6-19-37-27-14-10-24(11-15-27)23-7-2-1-3-8-23/h1-5,7-12,14-16,18,21H,6,13,17,19-20,22H2,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-phenylphenoxy)propoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10118369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).