methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate

C26H27NO4 — CID 173298010

IUPACmethyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)c2cc(C(C)=NO)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-18(15-20-9-11-22(12-10-20)26(28)30-3)24-16-23(19(2)27-29)13-14-25(24)31-17-21-7-5-4-6-8-21/h4-14,16,18,29H,15,17H2,1-3H3
InChIKeyLYWKXMQYEXPMGF-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.60
Rot. Bonds8

About methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate

methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate (PubChem CID 173298010) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate
PubChem CID173298010
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)c2cc(C(C)=NO)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-18(15-20-9-11-22(12-10-20)26(28)30-3)24-16-23(19(2)27-29)13-14-25(24)31-17-21-7-5-4-6-8-21/h4-14,16,18,29H,15,17H2,1-3H3
InChIKeyLYWKXMQYEXPMGF-UHFFFAOYSA-N
XLogP5.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate with MolForge

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Related Compounds

methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate
CID 70399906
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
[(methyl-λ3-iodanylidene)amino] 3-(1-phenylethyl)-4-phenylmethoxybenzoate
CID 163613497
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate?
The IUPAC name of methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate (CID 173298010) is methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate is COC(=O)c1ccc(CC(C)c2cc(C(C)=NO)ccc2OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate?
The InChIKey is LYWKXMQYEXPMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-18(15-20-9-11-22(12-10-20)26(28)30-3)24-16-23(19(2)27-29)13-14-25(24)31-17-21-7-5-4-6-8-21/h4-14,16,18,29H,15,17H2,1-3H3.
What are the key properties of methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate?
methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate is sourced from PubChem (CID 173298010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).