N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide

C24H21BrN2O3 — CID 118706231

IUPACN-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide
SMILESCOc1ccc(/C=C/C(=N\NC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O3/c1-29-21-12-3-17(4-13-21)5-16-23(18-6-10-20(25)11-7-18)26-27-24(28)19-8-14-22(30-2)15-9-19/h3-16H,1-2H3,(H,27,28)/b16-5+,26-23+
InChIKeyPFRPQVFOKCCDRW-QGSVLCHKSA-N
MW465.35 g/mol
LogP5.31
Rot. Bonds7

About N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide

N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide (PubChem CID 118706231) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide
PubChem CID118706231
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC NameN-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide
SMILESCOc1ccc(/C=C/C(=N\NC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O3/c1-29-21-12-3-17(4-13-21)5-16-23(18-6-10-20(25)11-7-18)26-27-24(28)19-8-14-22(30-2)15-9-19/h3-16H,1-2H3,(H,27,28)/b16-5+,26-23+
InChIKeyPFRPQVFOKCCDRW-QGSVLCHKSA-N
XLogP5.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide?
The IUPAC name of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide (CID 118706231) is N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide is COc1ccc(/C=C/C(=N\NC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide?
The InChIKey is PFRPQVFOKCCDRW-QGSVLCHKSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-29-21-12-3-17(4-13-21)5-16-23(18-6-10-20(25)11-7-18)26-27-24(28)19-8-14-22(30-2)15-9-19/h3-16H,1-2H3,(H,27,28)/b16-5+,26-23+.
What are the key properties of N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide?
N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide has a molecular weight of 465.35 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-4-methoxybenzamide is sourced from PubChem (CID 118706231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).