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

C17H15NO4 — CID 53316843

IUPACN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H15NO4/c1-11(19)18-14-6-4-13(5-7-14)15(20)8-2-12-3-9-16(21)17(22)10-12/h2-10,21-22H,1H3,(H,18,19)/b8-2+
InChIKeyMHQHBZOQEJLHIP-KRXBUXKQSA-N
MW297.31 g/mol
LogP2.95
Rot. Bonds4

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

N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 53316843) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide
PubChem CID53316843
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H15NO4/c1-11(19)18-14-6-4-13(5-7-14)15(20)8-2-12-3-9-16(21)17(22)10-12/h2-10,21-22H,1H3,(H,18,19)/b8-2+
InChIKeyMHQHBZOQEJLHIP-KRXBUXKQSA-N
XLogP2.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.95
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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Related Compounds

AG 494
CID 5328771
Avenanthramide C
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CID 564716
N-(4-hydroxyphenyl)-5-oxo-5-phenylpentanamide
CID 6624492
Curcumin 5-8
CID 9321431
N-[2-(3,4-dihydroxy-benzoylamino)-phenyl]-3,4-dihydroxy-benzamide
CID 10177790
(E)-3-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 13559594
3-(3,4-Dihydroxy-phenyl)-1-(4-dimethylamino-phenyl)-propenone
CID 14977368
(E)-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 20196702
(E)-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
CID 44271421
(E)-3-(3,4-dihydroxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 44308844

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 53316843) is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide is CC(=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]acetamide?
The InChIKey is MHQHBZOQEJLHIP-KRXBUXKQSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11(19)18-14-6-4-13(5-7-14)15(20)8-2-12-3-9-16(21)17(22)10-12/h2-10,21-22H,1H3,(H,18,19)/b8-2+.
What are the key properties of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide?
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 297.31 g/mol, XLogP of 2.95, 4 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]acetamide is sourced from PubChem (CID 53316843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).