methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate

C26H26ClNO4 — CID 142162799

IUPACmethyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate
SMILES[H]/N=C(\c1ccccc1)c1cc(Cl)c(OCC(C(=O)OC)c2ccccc2)c(CCC)c1O
InChIInChI=1S/C26H26ClNO4/c1-3-10-19-24(29)20(23(28)18-13-8-5-9-14-18)15-22(27)25(19)32-16-21(26(30)31-2)17-11-6-4-7-12-17/h4-9,11-15,21,28-29H,3,10,16H2,1-2H3/b28-23+
InChIKeyWMIBYWLWFUUZLH-WEMUOSSPSA-N
MW451.95 g/mol
LogP5.75
Rot. Bonds9

About methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate

methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate (PubChem CID 142162799) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate
PubChem CID142162799
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Namemethyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate
SMILES[H]/N=C(\c1ccccc1)c1cc(Cl)c(OCC(C(=O)OC)c2ccccc2)c(CCC)c1O
InChIInChI=1S/C26H26ClNO4/c1-3-10-19-24(29)20(23(28)18-13-8-5-9-14-18)15-22(27)25(19)32-16-21(26(30)31-2)17-11-6-4-7-12-17/h4-9,11-15,21,28-29H,3,10,16H2,1-2H3/b28-23+
InChIKeyWMIBYWLWFUUZLH-WEMUOSSPSA-N
XLogP5.75
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 3-(2-chlorophenoxy)-2-(3-methylphenyl)propanoate
CID 117243342
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
methyl 2-phenylheptanoate
CID 143443478
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-(3-chlorophenoxy)-2-(4-hydroxyphenyl)propanoate
CID 117245260
methyl 3-phenoxy-2-pyridin-4-ylpropanoate
CID 117246578
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
2-[3-(benzenecarboximidoyl)phenyl]propanoic acid
CID 146789544
(2-hydroxy-4-methoxy-3-propylphenyl)-phenylmethanone
CID 86122742
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 2-(3-propylphenyl)butanoate
CID 116545494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate?
The IUPAC name of methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate (CID 142162799) is methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate is [H]/N=C(\c1ccccc1)c1cc(Cl)c(OCC(C(=O)OC)c2ccccc2)c(CCC)c1O.
What is the InChIKey of methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate?
The InChIKey is WMIBYWLWFUUZLH-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-3-10-19-24(29)20(23(28)18-13-8-5-9-14-18)15-22(27)25(19)32-16-21(26(30)31-2)17-11-6-4-7-12-17/h4-9,11-15,21,28-29H,3,10,16H2,1-2H3/b28-23+.
What are the key properties of methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate?
methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate has a molecular weight of 451.95 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(benzenecarboximidoyl)-6-chloro-3-hydroxy-2-propylphenoxy]-2-phenylpropanoate is sourced from PubChem (CID 142162799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).