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

C19H14Cl2N2O4 — CID 1397507

IUPAC(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C19H14Cl2N2O4/c1-23-18(25)13-5-4-12(9-14(13)19(23)26)22-16(24)6-3-10-7-11(20)8-15(21)17(10)27-2/h3-9H,1-2H3,(H,22,24)/b6-3+
InChIKeyOEWYDFZFXSPUND-ZZXKWVIFSA-N
MW405.24 g/mol
LogP3.88
Rot. Bonds4

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

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide (PubChem CID 1397507) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
PubChem CID1397507
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C19H14Cl2N2O4/c1-23-18(25)13-5-4-12(9-14(13)19(23)26)22-16(24)6-3-10-7-11(20)8-15(21)17(10)27-2/h3-9H,1-2H3,(H,22,24)/b6-3+
InChIKeyOEWYDFZFXSPUND-ZZXKWVIFSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.88
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

N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 1421909
N-(3-acetylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1422060
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
3-chloro-N-[3-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 2066848
N-(4-butan-2-ylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 4676710
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]prop-2-enamide
CID 4008558
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6059021
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 4655937
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 31508611
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3601159

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide (CID 1397507) is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
The InChIKey is OEWYDFZFXSPUND-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-23-18(25)13-5-4-12(9-14(13)19(23)26)22-16(24)6-3-10-7-11(20)8-15(21)17(10)27-2/h3-9H,1-2H3,(H,22,24)/b6-3+.
What are the key properties of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide?
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide has a molecular weight of 405.24 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 1397507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).