[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate

C29H25NO3 — CID 101460971

IUPAC[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3ccc(/C=N/[C@@H](C)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C29H25NO3/c1-21(23-6-4-3-5-7-23)30-20-22-8-10-24(11-9-22)25-12-18-28(19-13-25)33-29(31)26-14-16-27(32-2)17-15-26/h3-21H,1-2H3/b30-20+/t21-/m0/s1
InChIKeyVINXFEBQTZBQTJ-CQGIGXBHSA-N
MW435.52 g/mol
LogP6.76
Rot. Bonds7

About [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate

[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate (PubChem CID 101460971) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate
PubChem CID101460971
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3ccc(/C=N/[C@@H](C)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C29H25NO3/c1-21(23-6-4-3-5-7-23)30-20-22-8-10-24(11-9-22)25-12-18-28(19-13-25)33-29(31)26-14-16-27(32-2)17-15-26/h3-21H,1-2H3/b30-20+/t21-/m0/s1
InChIKeyVINXFEBQTZBQTJ-CQGIGXBHSA-N
XLogP6.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 101125000
[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate
CID 101460975
1-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 778491
[4-[(Z)-hydroxyiminomethyl]phenyl] 4-methoxybenzoate
CID 5415416
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
1-(3,5-dimethoxyphenyl)-N-(1-phenylethyl)methanimine
CID 134883991
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
[4-[[(2-methoxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3457631
[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate (CID 101460971) is [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(-c3ccc(/C=N/[C@@H](C)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate?
The InChIKey is VINXFEBQTZBQTJ-CQGIGXBHSA-N. The full InChI is InChI=1S/C29H25NO3/c1-21(23-6-4-3-5-7-23)30-20-22-8-10-24(11-9-22)25-12-18-28(19-13-25)33-29(31)26-14-16-27(32-2)17-15-26/h3-21H,1-2H3/b30-20+/t21-/m0/s1.
What are the key properties of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate?
[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate has a molecular weight of 435.52 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 101460971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).