N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide

C19H17BrN2O2 — CID 2251866

IUPACN-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
SMILESC/C=C/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O2/c1-2-3-12-17(22-18(23)14-8-5-4-6-9-14)19(24)21-16-11-7-10-15(20)13-16/h2-13H,1H3,(H,21,24)(H,22,23)/b3-2+,17-12-
InChIKeyCRUOTIWDQZSSEX-MLIGFJTESA-N
MW385.26 g/mol
LogP4.28
Rot. Bonds5

About N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide

N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide (PubChem CID 2251866) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
PubChem CID2251866
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC NameN-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
SMILESC/C=C/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H17BrN2O2/c1-2-3-12-17(22-18(23)14-8-5-4-6-9-14)19(24)21-16-11-7-10-15(20)13-16/h2-13H,1H3,(H,21,24)(H,22,23)/b3-2+,17-12-
InChIKeyCRUOTIWDQZSSEX-MLIGFJTESA-N
XLogP4.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 2270660
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659
4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 6352024
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide?
The IUPAC name of N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide (CID 2251866) is N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide.
What is the SMILES notation for N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide?
The canonical SMILES for N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide is C/C=C/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide?
The InChIKey is CRUOTIWDQZSSEX-MLIGFJTESA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-2-3-12-17(22-18(23)14-8-5-4-6-9-14)19(24)21-16-11-7-10-15(20)13-16/h2-13H,1H3,(H,21,24)(H,22,23)/b3-2+,17-12-.
What are the key properties of N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide?
N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide has a molecular weight of 385.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 2251866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).