N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide

C19H19NO4 — CID 53323458

IUPACN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H19NO4/c1-12(2)19(24)20-15-7-5-14(6-8-15)16(21)9-3-13-4-10-17(22)18(23)11-13/h3-12,22-23H,1-2H3,(H,20,24)/b9-3+
InChIKeyZECXAUMOFPHAHX-YCRREMRBSA-N
MW325.36 g/mol
LogP3.59
Rot. Bonds5

About N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide

N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide (PubChem CID 53323458) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
PubChem CID53323458
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H19NO4/c1-12(2)19(24)20-15-7-5-14(6-8-15)16(21)9-3-13-4-10-17(22)18(23)11-13/h3-12,22-23H,1-2H3,(H,20,24)/b9-3+
InChIKeyZECXAUMOFPHAHX-YCRREMRBSA-N
XLogP3.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide (CID 53323458) is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
The InChIKey is ZECXAUMOFPHAHX-YCRREMRBSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(2)19(24)20-15-7-5-14(6-8-15)16(21)9-3-13-4-10-17(22)18(23)11-13/h3-12,22-23H,1-2H3,(H,20,24)/b9-3+.
What are the key properties of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide?
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide has a molecular weight of 325.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 53323458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).