ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate

C27H28N2O6 — CID 6162891

IUPACethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate
SMILESCCCCCCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(=O)OCC)oc2cc1O
InChIInChI=1S/C27H28N2O6/c1-3-5-6-8-11-18-14-21-23(15-22(18)30)35-26(27(32)33-4-2)25(24(21)31)34-20-16-28-29(17-20)19-12-9-7-10-13-19/h7,9-10,12-17,30H,3-6,8,11H2,1-2H3
InChIKeyKWNGQKZIZAWTDA-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.78
Rot. Bonds10

About ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate

ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate (PubChem CID 6162891) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate
PubChem CID6162891
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Nameethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate
SMILESCCCCCCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(=O)OCC)oc2cc1O
InChIInChI=1S/C27H28N2O6/c1-3-5-6-8-11-18-14-21-23(15-22(18)30)35-26(27(32)33-4-2)25(24(21)31)34-20-16-28-29(17-20)19-12-9-7-10-13-19/h7,9-10,12-17,30H,3-6,8,11H2,1-2H3
InChIKeyKWNGQKZIZAWTDA-UHFFFAOYSA-N
XLogP5.78
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate?
The IUPAC name of ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate (CID 6162891) is ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate.
What is the SMILES notation for ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate?
The canonical SMILES for ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate is CCCCCCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(=O)OCC)oc2cc1O.
What is the InChIKey of ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate?
The InChIKey is KWNGQKZIZAWTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-3-5-6-8-11-18-14-21-23(15-22(18)30)35-26(27(32)33-4-2)25(24(21)31)34-20-16-28-29(17-20)19-12-9-7-10-13-19/h7,9-10,12-17,30H,3-6,8,11H2,1-2H3.
What are the key properties of ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate?
ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hexyl-7-hydroxy-4-oxo-3-(1-phenylpyrazol-4-yl)oxychromene-2-carboxylate is sourced from PubChem (CID 6162891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).