N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

C22H19BrN2O4 — CID 34318326

IUPACN-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O4/c23-17-8-6-15(7-9-17)20-11-10-18(29-20)14-19(22(28)24-12-13-26)25-21(27)16-4-2-1-3-5-16/h1-11,14,26H,12-13H2,(H,24,28)(H,25,27)/b19-14-
InChIKeyYWTSPZWTJMVDBH-RGEXLXHISA-N
MW455.31 g/mol
LogP3.59
Rot. Bonds7

About N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 34318326) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID34318326
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC NameN-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O4/c23-17-8-6-15(7-9-17)20-11-10-18(29-20)14-19(22(28)24-12-13-26)25-21(27)16-4-2-1-3-5-16/h1-11,14,26H,12-13H2,(H,24,28)(H,25,27)/b19-14-
InChIKeyYWTSPZWTJMVDBH-RGEXLXHISA-N
XLogP3.59
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.59
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

3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 6996694
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CID 19057688
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
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CID 129441268
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3869883
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292556
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
(Z)-2-benzamido-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 58631623
2-benzamido-3-[5-(4-propylphenyl)furan-2-yl]prop-2-enoic acid
CID 74063736
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide
CID 87047463
N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
CID 3789373

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 34318326) is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCO)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YWTSPZWTJMVDBH-RGEXLXHISA-N. The full InChI is InChI=1S/C22H19BrN2O4/c23-17-8-6-15(7-9-17)20-11-10-18(29-20)14-19(22(28)24-12-13-26)25-21(27)16-4-2-1-3-5-16/h1-11,14,26H,12-13H2,(H,24,28)(H,25,27)/b19-14-.
What are the key properties of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 455.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 34318326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).