2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol

C40H32N2O2 — CID 136694433

IUPAC2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol
SMILESOc1ccccc1/C(=N/[C@@H](c1ccccc1)[C@@H](/N=C(\c1ccccc1)c1ccccc1O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N2O2/c43-35-27-15-13-25-33(35)37(29-17-5-1-6-18-29)41-39(31-21-9-3-10-22-31)40(32-23-11-4-12-24-32)42-38(30-19-7-2-8-20-30)34-26-14-16-28-36(34)44/h1-28,39-40,43-44H/b41-37+,42-38+/t39-,40-/m0/s1
InChIKeyRWKKVWLUCMNPJK-QSWSHSADSA-N
MW572.71 g/mol
LogP8.96
Rot. Bonds9

About 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol

2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol (PubChem CID 136694433) has the molecular formula C40H32N2O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol
PubChem CID136694433
Molecular FormulaC40H32N2O2
Molecular Weight572.71 g/mol
Exact Mass572.25
IUPAC Name2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol
SMILESOc1ccccc1/C(=N/[C@@H](c1ccccc1)[C@@H](/N=C(\c1ccccc1)c1ccccc1O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N2O2/c43-35-27-15-13-25-33(35)37(29-17-5-1-6-18-29)41-39(31-21-9-3-10-22-31)40(32-23-11-4-12-24-32)42-38(30-19-7-2-8-20-30)34-26-14-16-28-36(34)44/h1-28,39-40,43-44H/b41-37+,42-38+/t39-,40-/m0/s1
InChIKeyRWKKVWLUCMNPJK-QSWSHSADSA-N
XLogP8.96
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(2R)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-2-phenylethyl]-C-phenylcarbonimidoyl]phenol
CID 136694432
N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931
1-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-3-methylthiourea
CID 167530471
2-[(E)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]phenol
CID 135775332
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365
2-[C-(2-hydroxyphenyl)carbonohydrazonoyl]phenol
CID 135603489
2-[N-methyl-C-(2-phenylpropyl)carbonimidoyl]phenol
CID 155745969
2-[(Z)-N-anilino-C-phenylcarbonimidoyl]-4-methylphenol
CID 136704880
2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]benzene-1,4-diol
CID 136722434
3-hydroxy-1-(2-hydroxyphenyl)-2-phenylpropan-1-one
CID 175475394
2-hydroxybenzoic acid;silver
CID 87326670
(benzhydrylideneamino)-triphenylphosphanium
CID 5257506

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol?
The IUPAC name of 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol (CID 136694433) is 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol?
The canonical SMILES for 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol is Oc1ccccc1/C(=N/[C@@H](c1ccccc1)[C@@H](/N=C(\c1ccccc1)c1ccccc1O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol?
The InChIKey is RWKKVWLUCMNPJK-QSWSHSADSA-N. The full InChI is InChI=1S/C40H32N2O2/c43-35-27-15-13-25-33(35)37(29-17-5-1-6-18-29)41-39(31-21-9-3-10-22-31)40(32-23-11-4-12-24-32)42-38(30-19-7-2-8-20-30)34-26-14-16-28-36(34)44/h1-28,39-40,43-44H/b41-37+,42-38+/t39-,40-/m0/s1.
What are the key properties of 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol?
2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol has a molecular weight of 572.71 g/mol, XLogP of 8.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol is sourced from PubChem (CID 136694433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).