[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate

C23H22INO3 — CID 163613497

IUPAC[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate
SMILESC/I=N/OC(=O)c1ccc(OCc2ccccc2)c(C(C)c2ccccc2)c1
InChIInChI=1S/C23H22INO3/c1-17(19-11-7-4-8-12-19)21-15-20(23(26)28-25-24-2)13-14-22(21)27-16-18-9-5-3-6-10-18/h3-15,17H,16H2,1-2H3
InChIKeyHHYPAAMTAYSGDF-UHFFFAOYSA-N
MW487.34 g/mol
LogP6.27
Rot. Bonds7

About [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate

[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate (PubChem CID 163613497) has the molecular formula C23H22INO3 and a molecular weight of 487.34 g/mol. Its IUPAC name is [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate
PubChem CID163613497
Molecular FormulaC23H22INO3
Molecular Weight487.34 g/mol
Exact Mass487.06
IUPAC Name[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate
SMILESC/I=N/OC(=O)c1ccc(OCc2ccccc2)c(C(C)c2ccccc2)c1
InChIInChI=1S/C23H22INO3/c1-17(19-11-7-4-8-12-19)21-15-20(23(26)28-25-24-2)13-14-22(21)27-16-18-9-5-3-6-10-18/h3-15,17H,16H2,1-2H3
InChIKeyHHYPAAMTAYSGDF-UHFFFAOYSA-N
XLogP6.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
1-[3-[(1R)-3-amino-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
CID 70277293
3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-phenylmethoxybenzoic acid
CID 66779710
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 173298010
1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol;1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanone
CID 159180962
3-[1-(5-acetyl-2-phenylmethoxyphenyl)propyl]-N-(2-hydroxyethyl)benzamide
CID 67659697
(4S)-4-phenyl-4-(2-phenylmethoxyphenyl)butan-2-one
CID 59906121
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740

Frequently Asked Questions

What is the IUPAC name of [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate?
The IUPAC name of [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate (CID 163613497) is [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate.
What is the SMILES notation for [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate?
The canonical SMILES for [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate is C/I=N/OC(=O)c1ccc(OCc2ccccc2)c(C(C)c2ccccc2)c1.
What is the InChIKey of [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate?
The InChIKey is HHYPAAMTAYSGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO3/c1-17(19-11-7-4-8-12-19)21-15-20(23(26)28-25-24-2)13-14-22(21)27-16-18-9-5-3-6-10-18/h3-15,17H,16H2,1-2H3.
What are the key properties of [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate?
[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate has a molecular weight of 487.34 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate is sourced from PubChem (CID 163613497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).