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

C30H27BrN2O5 — CID 154028022

IUPACethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cc3ccc(OCCCBr)cc3oc2=O)cc1
InChIInChI=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
InChIKeyASPHTPPZQCILSM-UHFFFAOYSA-N
MW575.46 g/mol
LogP6.49
Rot. Bonds9

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 Nameethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
PubChem CID154028022
Molecular FormulaC30H27BrN2O5
Molecular Weight575.46 g/mol
Exact Mass574.11
IUPAC Nameethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cc3ccc(OCCCBr)cc3oc2=O)cc1
InChIInChI=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
InChIKeyASPHTPPZQCILSM-UHFFFAOYSA-N
XLogP6.49
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).