(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione

C23H17Br2NO2 — CID 11237338

IUPAC(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
SMILESCc1ccc(N/C(=C\C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br2NO2/c1-15-2-12-20(13-3-15)26-21(23(28)17-6-10-19(25)11-7-17)14-22(27)16-4-8-18(24)9-5-16/h2-14,26H,1H3/b21-14-
InChIKeyFYFZRQFZJANHSA-STZFKDTASA-N
MW499.20 g/mol
LogP6.58
Rot. Bonds6

About (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione

(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione (PubChem CID 11237338) has the molecular formula C23H17Br2NO2 and a molecular weight of 499.20 g/mol. Its IUPAC name is (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
PubChem CID11237338
Molecular FormulaC23H17Br2NO2
Molecular Weight499.20 g/mol
Exact Mass496.96
IUPAC Name(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
SMILESCc1ccc(N/C(=C\C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br2NO2/c1-15-2-12-20(13-3-15)26-21(23(28)17-6-10-19(25)11-7-17)14-22(27)16-4-8-18(24)9-5-16/h2-14,26H,1H3/b21-14-
InChIKeyFYFZRQFZJANHSA-STZFKDTASA-N
XLogP6.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
CID 17387425
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 2208554
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
4-bromo-N'-methyl-N-(4-methylphenyl)benzenecarboximidamide
CID 3326849
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090

Frequently Asked Questions

What is the IUPAC name of (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione?
The IUPAC name of (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione (CID 11237338) is (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione?
The canonical SMILES for (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione is Cc1ccc(N/C(=C\C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione?
The InChIKey is FYFZRQFZJANHSA-STZFKDTASA-N. The full InChI is InChI=1S/C23H17Br2NO2/c1-15-2-12-20(13-3-15)26-21(23(28)17-6-10-19(25)11-7-17)14-22(27)16-4-8-18(24)9-5-16/h2-14,26H,1H3/b21-14-.
What are the key properties of (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione?
(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione has a molecular weight of 499.20 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione is sourced from PubChem (CID 11237338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).