3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one

C27H24N2O5 — CID 136716432

IUPAC3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one
SMILESCCOc1ccc([C@H]2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC
InChIInChI=1S/C27H24N2O5/c1-3-33-23-14-13-17(15-24(23)32-2)21-16-20(28-29(21)18-9-5-4-6-10-18)25-26(30)19-11-7-8-12-22(19)34-27(25)31/h4-15,21,30H,3,16H2,1-2H3/t21-/m1/s1
InChIKeyPWWHXXXIFLVSOE-OAQYLSRUSA-N
MW456.50 g/mol
LogP5.26
Rot. Bonds6

About 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one

3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one (PubChem CID 136716432) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one
PubChem CID136716432
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one
SMILESCCOc1ccc([C@H]2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC
InChIInChI=1S/C27H24N2O5/c1-3-33-23-14-13-17(15-24(23)32-2)21-16-20(28-29(21)18-9-5-4-6-10-18)25-26(30)19-11-7-8-12-22(19)34-27(25)31/h4-15,21,30H,3,16H2,1-2H3/t21-/m1/s1
InChIKeyPWWHXXXIFLVSOE-OAQYLSRUSA-N
XLogP5.26
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 137242197
4-hydroxy-3-(2-phenyl-3-pyridin-3-yl-3,4-dihydropyrazol-5-yl)chromen-2-one
CID 135936900
2-[4-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetic acid
CID 7675432
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
(3S)-2,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7195893
3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768084
2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid
CID 99996426
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-hydroxynaphthalen-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136690179
1-(3,4-diethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820026
3-[(3S)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768068
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2224339

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one (CID 136716432) is 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one is CCOc1ccc([C@H]2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC.
What is the InChIKey of 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one?
The InChIKey is PWWHXXXIFLVSOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-33-23-14-13-17(15-24(23)32-2)21-16-20(28-29(21)18-9-5-4-6-10-18)25-26(30)19-11-7-8-12-22(19)34-27(25)31/h4-15,21,30H,3,16H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one?
3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one has a molecular weight of 456.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one is sourced from PubChem (CID 136716432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).