[3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone

C31H26N2O3 — CID 23964527

IUPAC[3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2Oc3ccccc3C2N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C31H26N2O3/c1-35-24-18-16-23(17-19-24)30(34)31-29(25-14-8-9-15-28(25)36-31)33-27(22-12-6-3-7-13-22)20-26(32-33)21-10-4-2-5-11-21/h2-19,27,29,31H,20H2,1H3
InChIKeyXUWIXVCAKVOASN-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.23
Rot. Bonds6

About [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone

[3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 23964527) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID23964527
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name[3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2Oc3ccccc3C2N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C31H26N2O3/c1-35-24-18-16-23(17-19-24)30(34)31-29(25-14-8-9-15-28(25)36-31)33-27(22-12-6-3-7-13-22)20-26(32-33)21-10-4-2-5-11-21/h2-19,27,29,31H,20H2,1H3
InChIKeyXUWIXVCAKVOASN-UHFFFAOYSA-N
XLogP6.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 3778398
[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 6550171
[9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 3121883
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-hydroxyphenyl)methanone
CID 95796117
[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11923305
[9-bromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23833405
3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one
CID 23910632
[(5S,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 7387080
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11900916
(5S,10bS)-9-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7389914
[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900940
[4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] benzoate
CID 3746238

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 23964527) is [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2Oc3ccccc3C2N2N=C(c3ccccc3)CC2c2ccccc2)cc1.
What is the InChIKey of [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is XUWIXVCAKVOASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-35-24-18-16-23(17-19-24)30(34)31-29(25-14-8-9-15-28(25)36-31)33-27(22-12-6-3-7-13-22)20-26(32-33)21-10-4-2-5-11-21/h2-19,27,29,31H,20H2,1H3.
What are the key properties of [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 474.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 23964527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).