3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide

C24H17Br2N3O4 — CID 5143933

IUPAC3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])c(NC(=O)C=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C24H17Br2N3O4/c25-18-7-1-16(2-8-18)5-13-23(30)27-20-11-12-22(29(32)33)21(15-20)28-24(31)14-6-17-3-9-19(26)10-4-17/h1-15H,(H,27,30)(H,28,31)
InChIKeyJMFQIIZSHJUUAD-UHFFFAOYSA-N
MW571.23 g/mol
LogP6.42
Rot. Bonds7

About 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide

3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide (PubChem CID 5143933) has the molecular formula C24H17Br2N3O4 and a molecular weight of 571.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide
PubChem CID5143933
Molecular FormulaC24H17Br2N3O4
Molecular Weight571.23 g/mol
Exact Mass568.96
IUPAC Name3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])c(NC(=O)C=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C24H17Br2N3O4/c25-18-7-1-16(2-8-18)5-13-23(30)27-20-11-12-22(29(32)33)21(15-20)28-24(31)14-6-17-3-9-19(26)10-4-17/h1-15H,(H,27,30)(H,28,31)
InChIKeyJMFQIIZSHJUUAD-UHFFFAOYSA-N
XLogP6.42
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.23
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3458872
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2-nitrophenyl)prop-2-enamide
CID 51057666
(E)-3-(4-bromophenyl)-N-[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4-phenyldiazenylphenyl]prop-2-enamide
CID 6282998
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
(E)-3-(4-hydroxyphenyl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 84552248
(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 844305
N-(4-methyl-3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5146580

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide (CID 5143933) is 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])c(NC(=O)C=Cc2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide?
The InChIKey is JMFQIIZSHJUUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2N3O4/c25-18-7-1-16(2-8-18)5-13-23(30)27-20-11-12-22(29(32)33)21(15-20)28-24(31)14-6-17-3-9-19(26)10-4-17/h1-15H,(H,27,30)(H,28,31).
What are the key properties of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide?
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide has a molecular weight of 571.23 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 5143933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).