4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid

C22H23FN2O5 — CID 155680051

IUPAC4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid
SMILESCCCCOc1cc(NC(C)=O)c(NC(=O)C=Cc2ccccc2F)cc1C(=O)O
InChIInChI=1S/C22H23FN2O5/c1-3-4-11-30-20-13-19(24-14(2)26)18(12-16(20)22(28)29)25-21(27)10-9-15-7-5-6-8-17(15)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyWULYPNRACWAWHX-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.31
Rot. Bonds9

About 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid

4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid (PubChem CID 155680051) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid
PubChem CID155680051
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid
SMILESCCCCOc1cc(NC(C)=O)c(NC(=O)C=Cc2ccccc2F)cc1C(=O)O
InChIInChI=1S/C22H23FN2O5/c1-3-4-11-30-20-13-19(24-14(2)26)18(12-16(20)22(28)29)25-21(27)10-9-15-7-5-6-8-17(15)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyWULYPNRACWAWHX-UHFFFAOYSA-N
XLogP4.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoate
CID 154637698
(E)-N-(4-bromo-2-fluorophenyl)-3-(2-butoxyphenyl)prop-2-enamide
CID 53267575
4-acetamido-2-butoxy-5-(ethylamino)benzoic acid
CID 155680018
N-(2-butoxyphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4081938
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
N-(4-bromo-2-fluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 75997090
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(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
3-(2-butoxyphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4992698
(E)-N-(2,6-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 51158911

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid (CID 155680051) is 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid is CCCCOc1cc(NC(C)=O)c(NC(=O)C=Cc2ccccc2F)cc1C(=O)O.
What is the InChIKey of 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is WULYPNRACWAWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-3-4-11-30-20-13-19(24-14(2)26)18(12-16(20)22(28)29)25-21(27)10-9-15-7-5-6-8-17(15)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid?
4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 414.43 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-butoxy-5-[3-(2-fluorophenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 155680051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).