N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide

C26H24Br2N2O2 — CID 3119812

IUPACN-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C26H24Br2N2O2/c1-26(2,3)19-11-9-18(10-12-19)24(31)30-23(15-17-7-13-20(27)14-8-17)25(32)29-22-6-4-5-21(28)16-22/h4-16H,1-3H3,(H,29,32)(H,30,31)
InChIKeyHHMRXYCDRSJEIU-UHFFFAOYSA-N
MW556.30 g/mol
LogP6.92
Rot. Bonds5

About N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide

N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide (PubChem CID 3119812) has the molecular formula C26H24Br2N2O2 and a molecular weight of 556.30 g/mol. Its IUPAC name is N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
PubChem CID3119812
Molecular FormulaC26H24Br2N2O2
Molecular Weight556.30 g/mol
Exact Mass554.02
IUPAC NameN-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C26H24Br2N2O2/c1-26(2,3)19-11-9-18(10-12-19)24(31)30-23(15-17-7-13-20(27)14-8-17)25(32)29-22-6-4-5-21(28)16-22/h4-16H,1-3H3,(H,29,32)(H,30,31)
InChIKeyHHMRXYCDRSJEIU-UHFFFAOYSA-N
XLogP6.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.30
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 6109314
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5441805

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide (CID 3119812) is N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The InChIKey is HHMRXYCDRSJEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2N2O2/c1-26(2,3)19-11-9-18(10-12-19)24(31)30-23(15-17-7-13-20(27)14-8-17)25(32)29-22-6-4-5-21(28)16-22/h4-16H,1-3H3,(H,29,32)(H,30,31).
What are the key properties of N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide has a molecular weight of 556.30 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 3119812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).