ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate

C30H27BrN2O5 — CID 154028022

About ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate

ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate (PubChem CID 154028022) has the molecular formula C30H27BrN2O5 and a molecular weight of 575.46 g/mol. Its IUPAC name is ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
• PubChem CID: 154028022
• Molecular Formula: C30H27BrN2O5
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.11
• IUPAC Name: ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cc3ccc(OCCCBr)cc3oc2=O)cc1
• InChI: InChI=1S/C30H27BrN2O5/c1-2-36-29(34)21-9-12-23(13-10-21)33-27(19-26(32-33)20-7-4-3-5-8-20)25-17-22-11-14-24(37-16-6-15-31)18-28(22)38-30(25)35/h3-5,7-14,17-18,27H,2,6,15-16,19H2,1H3
• InChIKey: ASPHTPPZQCILSM-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 81.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

The IUPAC name of ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate (CID 154028022) is ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate is CCOC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cc3ccc(OCCCBr)cc3oc2=O)cc1.

What is the InChIKey of ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

The InChIKey is ASPHTPPZQCILSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O5/c1-2-36-29(34)21-9-12-23(13-10-21)33-27(19-26(32-33)20-7-4-3-5-8-20)25-17-22-11-14-24(37-16-6-15-31)18-28(22)38-30(25)35/h3-5,7-14,17-18,27H,2,6,15-16,19H2,1H3.

What are the key properties of ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?

ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate has a molecular weight of 575.46 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate is sourced from PubChem (CID 154028022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).