N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide

C26H42ClNO3 — CID 131884662

IUPACN-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide
SMILESCCCCCCC(CCCCCCC(=O)N(C)CC(Cl)=Cc1cccc(C)c1O)OC
InChIInChI=1S/C26H42ClNO3/c1-5-6-7-10-16-24(31-4)17-11-8-9-12-18-25(29)28(3)20-23(27)19-22-15-13-14-21(2)26(22)30/h13-15,19,24,30H,5-12,16-18,20H2,1-4H3
InChIKeyUUYJRDPLTNURCV-UHFFFAOYSA-N
MW452.08 g/mol
LogP7.06
Rot. Bonds16

About N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide

N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide (PubChem CID 131884662) has the molecular formula C26H42ClNO3 and a molecular weight of 452.08 g/mol. Its IUPAC name is N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide.

Molecular Properties

Compound NameN-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide
PubChem CID131884662
Molecular FormulaC26H42ClNO3
Molecular Weight452.08 g/mol
Exact Mass451.29
IUPAC NameN-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide
SMILESCCCCCCC(CCCCCCC(=O)N(C)CC(Cl)=Cc1cccc(C)c1O)OC
InChIInChI=1S/C26H42ClNO3/c1-5-6-7-10-16-24(31-4)17-11-8-9-12-18-25(29)28(3)20-23(27)19-22-15-13-14-21(2)26(22)30/h13-15,19,24,30H,5-12,16-18,20H2,1-4H3
InChIKeyUUYJRDPLTNURCV-UHFFFAOYSA-N
XLogP7.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.08
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide?
The IUPAC name of N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide (CID 131884662) is N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide.
What is the SMILES notation for N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide?
The canonical SMILES for N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide is CCCCCCC(CCCCCCC(=O)N(C)CC(Cl)=Cc1cccc(C)c1O)OC.
What is the InChIKey of N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide?
The InChIKey is UUYJRDPLTNURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClNO3/c1-5-6-7-10-16-24(31-4)17-11-8-9-12-18-25(29)28(3)20-23(27)19-22-15-13-14-21(2)26(22)30/h13-15,19,24,30H,5-12,16-18,20H2,1-4H3.
What are the key properties of N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide?
N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide has a molecular weight of 452.08 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-(2-hydroxy-3-methylphenyl)prop-2-enyl]-8-methoxy-N-methyltetradecanamide is sourced from PubChem (CID 131884662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).