tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate

C27H29Cl2NO4 — CID 58952128

About tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate

tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate (PubChem CID 58952128) has the molecular formula C27H29Cl2NO4 and a molecular weight of 502.44 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate
• PubChem CID: 58952128
• Molecular Formula: C27H29Cl2NO4
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.15
• IUPAC Name: tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate
• SMILES: COc1ccc(/C=C/C=C/C(=O)N(C(=O)OC(C)(C)C)[C@H](C)/C=C\c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C27H29Cl2NO4/c1-19(10-11-20-12-15-22(28)16-13-20)30(26(32)34-27(2,3)4)25(31)9-7-6-8-21-14-17-23(33-5)18-24(21)29/h6-19H,1-5H3/b8-6+,9-7+,11-10-/t19-/m1/s1
• InChIKey: JPWLFPJXINRWBF-YUENXEDESA-N
• XLogP: 7.44
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate (CID 58952128) is tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate is COc1ccc(/C=C/C=C/C(=O)N(C(=O)OC(C)(C)C)[C@H](C)/C=C\c2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate?

The InChIKey is JPWLFPJXINRWBF-YUENXEDESA-N. The full InChI is InChI=1S/C27H29Cl2NO4/c1-19(10-11-20-12-15-22(28)16-13-20)30(26(32)34-27(2,3)4)25(31)9-7-6-8-21-14-17-23(33-5)18-24(21)29/h6-19H,1-5H3/b8-6+,9-7+,11-10-/t19-/m1/s1.

What are the key properties of tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate?

tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate has a molecular weight of 502.44 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 58952128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).