N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide

C24H29ClN2O4 — CID 46540200

About N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide

N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide (PubChem CID 46540200) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
• PubChem CID: 46540200
• Molecular Formula: C24H29ClN2O4
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C24H29ClN2O4/c1-15(2)31-22-19(25)13-16(14-20(22)30-6)7-12-21(28)26-18-10-8-17(9-11-18)23(29)27-24(3,4)5/h7-15H,1-6H3,(H,26,28)(H,27,29)/b12-7+
• InChIKey: SOVBGHKJQZJRFD-KPKJPENVSA-N
• XLogP: 5.32
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?

The IUPAC name of N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide (CID 46540200) is N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide.

What is the SMILES notation for N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?

The canonical SMILES for N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide is COc1cc(/C=C/C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc(Cl)c1OC(C)C.

What is the InChIKey of N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?

The InChIKey is SOVBGHKJQZJRFD-KPKJPENVSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-15(2)31-22-19(25)13-16(14-20(22)30-6)7-12-21(28)26-18-10-8-17(9-11-18)23(29)27-24(3,4)5/h7-15H,1-6H3,(H,26,28)(H,27,29)/b12-7+.

What are the key properties of N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide?

N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 444.96 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 46540200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).