methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate

C23H25FN2O5 — CID 154637698

IUPACmethyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate
SMILESCCCCOc1cc(NC(C)=O)c(NC(=O)C=Cc2ccccc2F)cc1C(=O)OC
InChIInChI=1S/C23H25FN2O5/c1-4-5-12-31-21-14-20(25-15(2)27)19(13-17(21)23(29)30-3)26-22(28)11-10-16-8-6-7-9-18(16)24/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNCIXPTQCTKXTJL-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.40
Rot. Bonds9

About methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate

methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate (PubChem CID 154637698) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate
PubChem CID154637698
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Namemethyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate
SMILESCCCCOc1cc(NC(C)=O)c(NC(=O)C=Cc2ccccc2F)cc1C(=O)OC
InChIInChI=1S/C23H25FN2O5/c1-4-5-12-31-21-14-20(25-15(2)27)19(13-17(21)23(29)30-3)26-22(28)11-10-16-8-6-7-9-18(16)24/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNCIXPTQCTKXTJL-UHFFFAOYSA-N
XLogP4.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid
CID 155680051
(E)-N-(4-bromo-2-fluorophenyl)-3-(2-butoxyphenyl)prop-2-enamide
CID 53267575
N-(2-butoxyphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4081938
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
methyl 4-acetamido-2-butoxy-5-[(4-methoxyphenyl)methylamino]benzoate
CID 154637702
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide
CID 3609186

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate (CID 154637698) is methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate is CCCCOc1cc(NC(C)=O)c(NC(=O)C=Cc2ccccc2F)cc1C(=O)OC.
What is the InChIKey of methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate?
The InChIKey is NCIXPTQCTKXTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-4-5-12-31-21-14-20(25-15(2)27)19(13-17(21)23(29)30-3)26-22(28)11-10-16-8-6-7-9-18(16)24/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate?
methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate has a molecular weight of 428.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 154637698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).