[5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate

C33H22Cl2N2O6 — CID 174989153

IUPAC[5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
SMILESCC(Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)Oc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C33H22Cl2N2O6/c1-19(41-23-15-27(38)32-28(39)18-29(42-30(32)16-23)20-8-4-2-5-9-20)33(40)43-31-17-26(21-12-13-24(34)25(35)14-21)37(36-31)22-10-6-3-7-11-22/h2-19,38H,1H3
InChIKeyXKNOBJJAXJHSMS-UHFFFAOYSA-N
MW613.45 g/mol
LogP7.70
Rot. Bonds7

About [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate

[5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate (PubChem CID 174989153) has the molecular formula C33H22Cl2N2O6 and a molecular weight of 613.45 g/mol. Its IUPAC name is [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate.

Molecular Properties

Compound Name[5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
PubChem CID174989153
Molecular FormulaC33H22Cl2N2O6
Molecular Weight613.45 g/mol
Exact Mass612.09
IUPAC Name[5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
SMILESCC(Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)Oc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C33H22Cl2N2O6/c1-19(41-23-15-27(38)32-28(39)18-29(42-30(32)16-23)20-8-4-2-5-9-20)33(40)43-31-17-26(21-12-13-24(34)25(35)14-21)37(36-31)22-10-6-3-7-11-22/h2-19,38H,1H3
InChIKeyXKNOBJJAXJHSMS-UHFFFAOYSA-N
XLogP7.70
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.45
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
(2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 6920592
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
[(2R,5R)-4-benzoyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-methylheptan-3-yl] benzoate
CID 163677320
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
CID 91144753
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
methyl 2-chloro-6-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]oxybenzoate
CID 51031517
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate?
The IUPAC name of [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate (CID 174989153) is [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate.
What is the SMILES notation for [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate?
The canonical SMILES for [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate is CC(Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)Oc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1.
What is the InChIKey of [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate?
The InChIKey is XKNOBJJAXJHSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Cl2N2O6/c1-19(41-23-15-27(38)32-28(39)18-29(42-30(32)16-23)20-8-4-2-5-9-20)33(40)43-31-17-26(21-12-13-24(34)25(35)14-21)37(36-31)22-10-6-3-7-11-22/h2-19,38H,1H3.
What are the key properties of [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate?
[5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate has a molecular weight of 613.45 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dichlorophenyl)-1-phenylpyrazol-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate is sourced from PubChem (CID 174989153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).