N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

C24H21BrN2O4 — CID 6321124

IUPACN-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H21BrN2O4/c25-20-8-4-5-9-22(20)31-19-12-10-17(11-13-19)16-21(24(30)26-14-15-28)27-23(29)18-6-2-1-3-7-18/h1-13,16,28H,14-15H2,(H,26,30)(H,27,29)
InChIKeyGBJZUIXTVHKQFX-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.12
Rot. Bonds8

About N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6321124) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6321124
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC NameN-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H21BrN2O4/c25-20-8-4-5-9-22(20)31-19-12-10-17(11-13-19)16-21(24(30)26-14-15-28)27-23(29)18-6-2-1-3-7-18/h1-13,16,28H,14-15H2,(H,26,30)(H,27,29)
InChIKeyGBJZUIXTVHKQFX-UHFFFAOYSA-N
XLogP4.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate
CID 76823920
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 58586094
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222
N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 22148573
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
N-[1-[4-(2-bromophenoxy)phenyl]-3-[hydroxy(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 76843425
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 22148356
N-[(Z)-3-(2-hydroxyethylamino)-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 92967070
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 6321124) is N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCO)C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GBJZUIXTVHKQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c25-20-8-4-5-9-22(20)31-19-12-10-17(11-13-19)16-21(24(30)26-14-15-28)27-23(29)18-6-2-1-3-7-18/h1-13,16,28H,14-15H2,(H,26,30)(H,27,29).
What are the key properties of N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 481.35 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6321124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).