[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate

C20H20N2O5 — CID 5341103

IUPAC[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCO)cc1
InChIInChI=1S/C20H20N2O5/c1-14(24)27-17-9-7-15(8-10-17)13-18(20(26)21-11-12-23)22-19(25)16-5-3-2-4-6-16/h2-10,13,23H,11-12H2,1H3,(H,21,26)(H,22,25)/b18-13+
InChIKeyJVYVMEJULIKIFM-QGOAFFKASA-N
MW368.39 g/mol
LogP1.49
Rot. Bonds7

About [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 5341103) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID5341103
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCO)cc1
InChIInChI=1S/C20H20N2O5/c1-14(24)27-17-9-7-15(8-10-17)13-18(20(26)21-11-12-23)22-19(25)16-5-3-2-4-6-16/h2-10,13,23H,11-12H2,1H3,(H,21,26)(H,22,25)/b18-13+
InChIKeyJVYVMEJULIKIFM-QGOAFFKASA-N
XLogP1.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6321124
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2897403
2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
CID 3102068
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 92967070
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate (CID 5341103) is [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCO)cc1.
What is the InChIKey of [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is JVYVMEJULIKIFM-QGOAFFKASA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14(24)27-17-9-7-15(8-10-17)13-18(20(26)21-11-12-23)22-19(25)16-5-3-2-4-6-16/h2-10,13,23H,11-12H2,1H3,(H,21,26)(H,22,25)/b18-13+.
What are the key properties of [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 368.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 5341103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).