[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C24H22ClNO5 — CID 42975967

About [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 42975967) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 42975967
• Molecular Formula: C24H22ClNO5
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.12
• IUPAC Name: [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2cccc3ccccc23)cc(Cl)c1OC
• InChI: InChI=1S/C24H22ClNO5/c1-15(24(28)26-20-10-6-8-17-7-4-5-9-18(17)20)31-22(27)12-11-16-13-19(25)23(30-3)21(14-16)29-2/h4-15H,1-3H3,(H,26,28)/b12-11+
• InChIKey: KZDKBPKTXCWLQR-VAWYXSNFSA-N
• XLogP: 5.09
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 42975967) is [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2cccc3ccccc23)cc(Cl)c1OC.

What is the InChIKey of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is KZDKBPKTXCWLQR-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-15(24(28)26-20-10-6-8-17-7-4-5-9-18(17)20)31-22(27)12-11-16-13-19(25)23(30-3)21(14-16)29-2/h4-15H,1-3H3,(H,26,28)/b12-11+.

What are the key properties of [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 439.90 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42975967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).