3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide

C33H49NO3 — CID 54182223

IUPAC3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(NC(=O)C=Cc2ccc(O)cc2)c1
InChIInChI=1S/C33H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-37-32-20-18-19-30(28-32)34-33(36)26-23-29-21-24-31(35)25-22-29/h18-26,28,35H,2-17,27H2,1H3,(H,34,36)
InChIKeyPCPKNHDJWTZARS-UHFFFAOYSA-N
MW507.76 g/mol
LogP9.68
Rot. Bonds21

About 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide

3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide (PubChem CID 54182223) has the molecular formula C33H49NO3 and a molecular weight of 507.76 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide
PubChem CID54182223
Molecular FormulaC33H49NO3
Molecular Weight507.76 g/mol
Exact Mass507.37
IUPAC Name3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide
SMILESCCCCCCCCCCCCCCCCCCOc1cccc(NC(=O)C=Cc2ccc(O)cc2)c1
InChIInChI=1S/C33H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-37-32-20-18-19-30(28-32)34-33(36)26-23-29-21-24-31(35)25-22-29/h18-26,28,35H,2-17,27H2,1H3,(H,34,36)
InChIKeyPCPKNHDJWTZARS-UHFFFAOYSA-N
XLogP9.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 59.68
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

(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655
N-(3-bromophenyl)-3-(4-butoxyphenyl)prop-2-enamide
CID 5049931
N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 142433214
(E)-N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 135337273
4-hydroxy-N-(3-pentoxyphenyl)benzamide
CID 54418426
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
(E)-3-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 17195517

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide (CID 54182223) is 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide is CCCCCCCCCCCCCCCCCCOc1cccc(NC(=O)C=Cc2ccc(O)cc2)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide?
The InChIKey is PCPKNHDJWTZARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-37-32-20-18-19-30(28-32)34-33(36)26-23-29-21-24-31(35)25-22-29/h18-26,28,35H,2-17,27H2,1H3,(H,34,36).
What are the key properties of 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide?
3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide has a molecular weight of 507.76 g/mol, XLogP of 9.68, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide is sourced from PubChem (CID 54182223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).