methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate

C18H17NO5 — CID 625171

IUPACmethyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(OC)c(OC(C)=O)c2)cc1
InChIInChI=1S/C18H17NO5/c1-12(20)24-17-10-13(4-9-16(17)22-2)11-19-15-7-5-14(6-8-15)18(21)23-3/h4-11H,1-3H3/b19-11+
InChIKeyKEVXESWYBCYWFW-YBFXNURJSA-N
MW327.34 g/mol
LogP3.16
Rot. Bonds5

About methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate

methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate (PubChem CID 625171) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
PubChem CID625171
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(OC)c(OC(C)=O)c2)cc1
InChIInChI=1S/C18H17NO5/c1-12(20)24-17-10-13(4-9-16(17)22-2)11-19-15-7-5-14(6-8-15)18(21)23-3/h4-11H,1-3H3/b19-11+
InChIKeyKEVXESWYBCYWFW-YBFXNURJSA-N
XLogP3.16
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate (CID 625171) is methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2ccc(OC)c(OC(C)=O)c2)cc1.
What is the InChIKey of methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate?
The InChIKey is KEVXESWYBCYWFW-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(20)24-17-10-13(4-9-16(17)22-2)11-19-15-7-5-14(6-8-15)18(21)23-3/h4-11H,1-3H3/b19-11+.
What are the key properties of methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate?
methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate has a molecular weight of 327.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 625171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).