2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C39H34Cl2N4O5 — CID 126690521

About 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 126690521) has the molecular formula C39H34Cl2N4O5 and a molecular weight of 709.63 g/mol. Its IUPAC name is 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 126690521
• Molecular Formula: C39H34Cl2N4O5
• Molecular Weight: 709.63 g/mol
• Exact Mass: 708.19
• IUPAC Name: 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: CC1=CCC(c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(O)c5ccc(NC(=O)Cc6ccc(Cl)c(Cl)c6)cc5)cc4)no3)cc2)C=C1
• InChI: InChI=1S/C39H34Cl2N4O5/c1-24-2-7-27(8-3-24)28-11-13-30(14-12-28)38-43-37(44-50-38)29-9-4-25(5-10-29)22-45(23-36(47)48)39(49)31-15-17-32(18-16-31)42-35(46)21-26-6-19-33(40)34(41)20-26/h2-7,9-20,27,39,49H,8,21-23H2,1H3,(H,42,46)(H,47,48)
• InChIKey: IOGGZSOZDYZSNO-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.63
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 126690521) is 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is CC1=CCC(c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(O)c5ccc(NC(=O)Cc6ccc(Cl)c(Cl)c6)cc5)cc4)no3)cc2)C=C1.

What is the InChIKey of 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is IOGGZSOZDYZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl2N4O5/c1-24-2-7-27(8-3-24)28-11-13-30(14-12-28)38-43-37(44-50-38)29-9-4-25(5-10-29)22-45(23-36(47)48)39(49)31-15-17-32(18-16-31)42-35(46)21-26-6-19-33(40)34(41)20-26/h2-7,9-20,27,39,49H,8,21-23H2,1H3,(H,42,46)(H,47,48).

What are the key properties of 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 709.63 g/mol, XLogP of 8.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[[2-(3,4-dichlorophenyl)acetyl]amino]phenyl]-hydroxymethyl]-[[4-[5-[4-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 126690521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).