[4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate

C37H35NO2 — CID 3952011

IUPAC[4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(c7ccccc7)(C6)C4)C5)cc3)cc2)cc1
InChIInChI=1S/C37H35NO2/c1-26(39)40-35-17-11-31(12-18-35)30-9-7-27(8-10-30)24-38-34-15-13-33(14-16-34)37-22-28-19-29(23-37)21-36(20-28,25-37)32-5-3-2-4-6-32/h2-18,24,28-29H,19-23,25H2,1H3/b38-24+
InChIKeyIGGFMCZWSQTWAY-RQXXSLPSSA-N
MW525.69 g/mol
LogP8.82
Rot. Bonds6

About [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate

[4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate (PubChem CID 3952011) has the molecular formula C37H35NO2 and a molecular weight of 525.69 g/mol. Its IUPAC name is [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate
PubChem CID3952011
Molecular FormulaC37H35NO2
Molecular Weight525.69 g/mol
Exact Mass525.27
IUPAC Name[4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(c7ccccc7)(C6)C4)C5)cc3)cc2)cc1
InChIInChI=1S/C37H35NO2/c1-26(39)40-35-17-11-31(12-18-35)30-9-7-27(8-10-30)24-38-34-15-13-33(14-16-34)37-22-28-19-29(23-37)21-36(20-28,25-37)32-5-3-2-4-6-32/h2-18,24,28-29H,19-23,25H2,1H3/b38-24+
InChIKeyIGGFMCZWSQTWAY-RQXXSLPSSA-N
XLogP8.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate
CID 98115639
N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine
CID 4646171
4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol
CID 136897175
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3363317
1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3505019
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
CID 1116148
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
[4-[(4-chlorophenyl)iminomethyl]phenyl] benzoate
CID 691027
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
1-phenyl-N-[4-(4-phenylphenyl)phenyl]methanimine
CID 101426517

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate (CID 3952011) is [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(/C=N/c3ccc(C45CC6CC(CC(c7ccccc7)(C6)C4)C5)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate?
The InChIKey is IGGFMCZWSQTWAY-RQXXSLPSSA-N. The full InChI is InChI=1S/C37H35NO2/c1-26(39)40-35-17-11-31(12-18-35)30-9-7-27(8-10-30)24-38-34-15-13-33(14-16-34)37-22-28-19-29(23-37)21-36(20-28,25-37)32-5-3-2-4-6-32/h2-18,24,28-29H,19-23,25H2,1H3/b38-24+.
What are the key properties of [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate?
[4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate has a molecular weight of 525.69 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(3-phenyl-1-adamantyl)phenyl]iminomethyl]phenyl]phenyl] acetate is sourced from PubChem (CID 3952011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).