propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate

C23H27NO4 — CID 4623630

IUPACpropan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C23H27NO4/c1-4-5-16-27-21-13-6-18(7-14-21)8-15-22(25)24-20-11-9-19(10-12-20)23(26)28-17(2)3/h6-15,17H,4-5,16H2,1-3H3,(H,24,25)
InChIKeyAUIKCCNQGTVKLA-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.08
Rot. Bonds9

About propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate

propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4623630) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4623630
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namepropan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C23H27NO4/c1-4-5-16-27-21-13-6-18(7-14-21)8-15-22(25)24-20-11-9-19(10-12-20)23(26)28-17(2)3/h6-15,17H,4-5,16H2,1-3H3,(H,24,25)
InChIKeyAUIKCCNQGTVKLA-UHFFFAOYSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
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-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19173123
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
(E)-N-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6235210
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylbenzamide
CID 17234449

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate (CID 4623630) is propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate is CCCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is AUIKCCNQGTVKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-5-16-27-21-13-6-18(7-14-21)8-15-22(25)24-20-11-9-19(10-12-20)23(26)28-17(2)3/h6-15,17H,4-5,16H2,1-3H3,(H,24,25).
What are the key properties of propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate?
propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 381.47 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4623630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).