(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide

C18H12Br2N2O4 — CID 17172124

IUPAC(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C18H12Br2N2O4/c1-26-16-9(6-10(19)7-14(16)20)2-5-15(23)21-11-3-4-12-13(8-11)18(25)22-17(12)24/h2-8H,1H3,(H,21,23)(H,22,24,25)/b5-2+
InChIKeyBANYEACGCWIRKX-GORDUTHDSA-N
MW480.11 g/mol
LogP3.76
Rot. Bonds4

About (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide

(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide (PubChem CID 17172124) has the molecular formula C18H12Br2N2O4 and a molecular weight of 480.11 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
PubChem CID17172124
Molecular FormulaC18H12Br2N2O4
Molecular Weight480.11 g/mol
Exact Mass477.92
IUPAC Name(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C18H12Br2N2O4/c1-26-16-9(6-10(19)7-14(16)20)2-5-15(23)21-11-3-4-12-13(8-11)18(25)22-17(12)24/h2-8H,1H3,(H,21,23)(H,22,24,25)/b5-2+
InChIKeyBANYEACGCWIRKX-GORDUTHDSA-N
XLogP3.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 53.76
H-Bond Donors ≤ 52
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

N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172051
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide
CID 17359737
(E)-N-(1,3-dioxoisoindol-5-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 17172115
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
CID 40864691
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361653
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 1397507

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide (CID 17172124) is (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide is COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
The InChIKey is BANYEACGCWIRKX-GORDUTHDSA-N. The full InChI is InChI=1S/C18H12Br2N2O4/c1-26-16-9(6-10(19)7-14(16)20)2-5-15(23)21-11-3-4-12-13(8-11)18(25)22-17(12)24/h2-8H,1H3,(H,21,23)(H,22,24,25)/b5-2+.
What are the key properties of (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide has a molecular weight of 480.11 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 17172124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).