N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide

C20H21NO4 — CID 9321431

IUPACN-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
SMILESCOc1cc(/C=C/C(=O)c2cccc(NC(=O)C(C)C)c2)ccc1O
InChIInChI=1S/C20H21NO4/c1-13(2)20(24)21-16-6-4-5-15(12-16)17(22)9-7-14-8-10-18(23)19(11-14)25-3/h4-13,23H,1-3H3,(H,21,24)/b9-7+
InChIKeyKKIKIJNZVGWYGI-VQHVLOKHSA-N
MW339.39 g/mol
LogP3.89
Rot. Bonds6

About N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide

N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide (PubChem CID 9321431) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
PubChem CID9321431
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
SMILESCOc1cc(/C=C/C(=O)c2cccc(NC(=O)C(C)C)c2)ccc1O
InChIInChI=1S/C20H21NO4/c1-13(2)20(24)21-16-6-4-5-15(12-16)17(22)9-7-14-8-10-18(23)19(11-14)25-3/h4-13,23H,1-3H3,(H,21,24)/b9-7+
InChIKeyKKIKIJNZVGWYGI-VQHVLOKHSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide (CID 9321431) is N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide is COc1cc(/C=C/C(=O)c2cccc(NC(=O)C(C)C)c2)ccc1O.
What is the InChIKey of N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
The InChIKey is KKIKIJNZVGWYGI-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)20(24)21-16-6-4-5-15(12-16)17(22)9-7-14-8-10-18(23)19(11-14)25-3/h4-13,23H,1-3H3,(H,21,24)/b9-7+.
What are the key properties of N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide has a molecular weight of 339.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 9321431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).