N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide

C28H39NO3 — CID 54488959

IUPACN-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)C=C(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H39NO3/c1-3-4-5-6-7-8-9-10-11-12-21-32-27-19-15-25(16-20-27)29-28(31)22-23(2)24-13-17-26(30)18-14-24/h13-20,22,30H,3-12,21H2,1-2H3,(H,29,31)
InChIKeyXUJRXBINWJYOLF-UHFFFAOYSA-N
MW437.62 g/mol
LogP7.73
Rot. Bonds15

About N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide

N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide (PubChem CID 54488959) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide.

Molecular Properties

Compound NameN-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide
PubChem CID54488959
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC NameN-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)C=C(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H39NO3/c1-3-4-5-6-7-8-9-10-11-12-21-32-27-19-15-25(16-20-27)29-28(31)22-23(2)24-13-17-26(30)18-14-24/h13-20,22,30H,3-12,21H2,1-2H3,(H,29,31)
InChIKeyXUJRXBINWJYOLF-UHFFFAOYSA-N
XLogP7.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
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(Z)-3-(4-fluorophenyl)-N-[4-(2-hydroxyethoxy)phenyl]but-2-enamide
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4-(4-tetradecoxyanilino)phenol
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4-octadecoxyphenol
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N-(4-methoxyphenyl)-4-octoxybenzamide
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N-(3,5-dihydroxyphenyl)-4-dodecoxybenzamide
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N-(4-decoxyphenyl)butanamide
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[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463

Frequently Asked Questions

What is the IUPAC name of N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide?
The IUPAC name of N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide (CID 54488959) is N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide.
What is the SMILES notation for N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide?
The canonical SMILES for N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide is CCCCCCCCCCCCOc1ccc(NC(=O)C=C(C)c2ccc(O)cc2)cc1.
What is the InChIKey of N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide?
The InChIKey is XUJRXBINWJYOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3/c1-3-4-5-6-7-8-9-10-11-12-21-32-27-19-15-25(16-20-27)29-28(31)22-23(2)24-13-17-26(30)18-14-24/h13-20,22,30H,3-12,21H2,1-2H3,(H,29,31).
What are the key properties of N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide?
N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide has a molecular weight of 437.62 g/mol, XLogP of 7.73, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide is sourced from PubChem (CID 54488959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).