(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide

C24H17BrN2O4 — CID 23097516

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H17BrN2O4/c1-31-21-12-7-16(25)14-15(21)6-13-22(28)26-17-8-10-18(11-9-17)27-23(29)19-4-2-3-5-20(19)24(27)30/h2-14H,1H3,(H,26,28)/b13-6+
InChIKeyRSUTUQLBYNQIRM-AWNIVKPZSA-N
MW477.31 g/mol
LogP4.91
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide (PubChem CID 23097516) has the molecular formula C24H17BrN2O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
PubChem CID23097516
Molecular FormulaC24H17BrN2O4
Molecular Weight477.31 g/mol
Exact Mass476.04
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H17BrN2O4/c1-31-21-12-7-16(25)14-15(21)6-13-22(28)26-17-8-10-18(11-9-17)27-23(29)19-4-2-3-5-20(19)24(27)30/h2-14H,1H3,(H,26,28)/b13-6+
InChIKeyRSUTUQLBYNQIRM-AWNIVKPZSA-N
XLogP4.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
CID 55583761
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185409

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide (CID 23097516) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
The InChIKey is RSUTUQLBYNQIRM-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H17BrN2O4/c1-31-21-12-7-16(25)14-15(21)6-13-22(28)26-17-8-10-18(11-9-17)27-23(29)19-4-2-3-5-20(19)24(27)30/h2-14H,1H3,(H,26,28)/b13-6+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide has a molecular weight of 477.31 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 23097516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).