4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide

C21H19BrN2O2 — CID 3459016

IUPAC4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide
SMILESC=CCNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O2/c1-2-15-23-21(26)19(10-6-9-16-7-4-3-5-8-16)24-20(25)17-11-13-18(22)14-12-17/h2-14H,1,15H2,(H,23,26)(H,24,25)
InChIKeyUBPNSNDLVDOMRG-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.08
Rot. Bonds7

About 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide

4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide (PubChem CID 3459016) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide
PubChem CID3459016
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide
SMILESC=CCNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O2/c1-2-15-23-21(26)19(10-6-9-16-7-4-3-5-8-16)24-20(25)17-11-13-18(22)14-12-17/h2-14H,1,15H2,(H,23,26)(H,24,25)
InChIKeyUBPNSNDLVDOMRG-UHFFFAOYSA-N
XLogP4.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4E)-1-[(2-aminophenyl)methylamino]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 124657436
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
4-butoxy-N-[(2E,4E)-1-(ethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2245743
4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 6352024
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 6374728
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
N-[1-(benzylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-5-bromofuran-2-carboxamide
CID 1313005
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 20834582

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide (CID 3459016) is 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide is C=CCNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide?
The InChIKey is UBPNSNDLVDOMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-2-15-23-21(26)19(10-6-9-16-7-4-3-5-8-16)24-20(25)17-11-13-18(22)14-12-17/h2-14H,1,15H2,(H,23,26)(H,24,25).
What are the key properties of 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide?
4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide has a molecular weight of 411.30 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-oxo-5-phenyl-1-(prop-2-enylamino)penta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 3459016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).