N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide

C21H22N2O4 — CID 5220014

IUPACN-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(O)c2)cc1O
InChIInChI=1S/C21H22N2O4/c1-12(2)20(26)22-16-7-5-14(10-18(16)24)9-15-6-8-17(19(25)11-15)23-21(27)13(3)4/h5-8,10-11,24-25H,1,3,9H2,2,4H3,(H,22,26)(H,23,27)
InChIKeyOJPMOWAMFHBBOQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.72
Rot. Bonds6

About N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide

N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide (PubChem CID 5220014) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide
PubChem CID5220014
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(O)c2)cc1O
InChIInChI=1S/C21H22N2O4/c1-12(2)20(26)22-16-7-5-14(10-18(16)24)9-15-6-8-17(19(25)11-15)23-21(27)13(3)4/h5-8,10-11,24-25H,1,3,9H2,2,4H3,(H,22,26)(H,23,27)
InChIKeyOJPMOWAMFHBBOQ-UHFFFAOYSA-N
XLogP3.72
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide (CID 5220014) is N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(O)c2)cc1O.
What is the InChIKey of N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide?
The InChIKey is OJPMOWAMFHBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-12(2)20(26)22-16-7-5-14(10-18(16)24)9-15-6-8-17(19(25)11-15)23-21(27)13(3)4/h5-8,10-11,24-25H,1,3,9H2,2,4H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide?
N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-[[3-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 5220014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).