4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C28H31ClN4O3 — CID 166794920

About 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 166794920) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 166794920
• Molecular Formula: C28H31ClN4O3
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.21
• IUPAC Name: 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(OCC(=C/Nc4ccc(C)c(Cl)c4)/N=C(\C)CC)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H31ClN4O3/c1-5-18(3)31-21(14-30-20-11-9-17(2)24(29)13-20)16-36-26-8-6-7-22-23(26)15-33(28(22)35)25-12-10-19(4)32-27(25)34/h6-9,11,13-14,25,30H,4-5,10,12,15-16H2,1-3H3,(H,32,34)/b21-14-,31-18+
• InChIKey: XRHQQISMDHTHAW-WTHWPRENSA-N
• XLogP: 5.60
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 166794920) is 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCC(=C/Nc4ccc(C)c(Cl)c4)/N=C(\C)CC)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is XRHQQISMDHTHAW-WTHWPRENSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-5-18(3)31-21(14-30-20-11-9-17(2)24(29)13-20)16-36-26-8-6-7-22-23(26)15-33(28(22)35)25-12-10-19(4)32-27(25)34/h6-9,11,13-14,25,30H,4-5,10,12,15-16H2,1-3H3,(H,32,34)/b21-14-,31-18+.

What are the key properties of 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 507.03 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-2-(butan-2-ylideneamino)-3-(3-chloro-4-methylanilino)prop-2-enoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 166794920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).