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

C18H13ClN2O4 — CID 17172051

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C18H13ClN2O4/c1-25-15-6-3-11(19)8-10(15)2-7-16(22)20-12-4-5-13-14(9-12)18(24)21-17(13)23/h2-9H,1H3,(H,20,22)(H,21,23,24)/b7-2+
InChIKeyKEIFBGKDSSBUAN-FARCUNLSSA-N
MW356.77 g/mol
LogP2.88
Rot. Bonds4

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

(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide (PubChem CID 17172051) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
PubChem CID17172051
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C18H13ClN2O4/c1-25-15-6-3-11(19)8-10(15)2-7-16(22)20-12-4-5-13-14(9-12)18(24)21-17(13)23/h2-9H,1H3,(H,20,22)(H,21,23,24)/b7-2+
InChIKeyKEIFBGKDSSBUAN-FARCUNLSSA-N
XLogP2.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.88
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

(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 17342181
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-3-(5-chloro-2-methoxyphenyl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55887226
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide (CID 17172051) is (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
The InChIKey is KEIFBGKDSSBUAN-FARCUNLSSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-25-15-6-3-11(19)8-10(15)2-7-16(22)20-12-4-5-13-14(9-12)18(24)21-17(13)23/h2-9H,1H3,(H,20,22)(H,21,23,24)/b7-2+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide?
(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide has a molecular weight of 356.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide is sourced from PubChem (CID 17172051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).