5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid

C35H30N2O8 — CID 87964534

About 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid

5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 87964534) has the molecular formula C35H30N2O8 and a molecular weight of 606.63 g/mol. Its IUPAC name is 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
• PubChem CID: 87964534
• Molecular Formula: C35H30N2O8
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.20
• IUPAC Name: 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(/C=N/OCc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
• InChI: InChI=1S/C35H30N2O8/c38-32(27-17-29(34(41)42)30(35(43)44)18-28(27)33(39)40)37(31-15-7-13-25-12-4-5-14-26(25)31)20-24-11-6-10-23(16-24)19-36-45-21-22-8-2-1-3-9-22/h1-6,8-12,14,16-19,31H,7,13,15,20-21H2,(H,39,40)(H,41,42)(H,43,44)/b36-19+/t31-/m0/s1
• InChIKey: YDAQOBACCPCYKK-FNQZQSCWSA-N
• XLogP: 6.05
• TPSA: 153.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

The IUPAC name of 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 87964534) is 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

What is the SMILES notation for 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

The canonical SMILES for 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(/C=N/OCc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O.

What is the InChIKey of 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

The InChIKey is YDAQOBACCPCYKK-FNQZQSCWSA-N. The full InChI is InChI=1S/C35H30N2O8/c38-32(27-17-29(34(41)42)30(35(43)44)18-28(27)33(39)40)37(31-15-7-13-25-12-4-5-14-26(25)31)20-24-11-6-10-23(16-24)19-36-45-21-22-8-2-1-3-9-22/h1-6,8-12,14,16-19,31H,7,13,15,20-21H2,(H,39,40)(H,41,42)(H,43,44)/b36-19+/t31-/m0/s1.

What are the key properties of 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 606.63 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(E)-phenylmethoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 87964534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).