[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C30H27FN2O7 — CID 57421951

IUPAC[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1
InChIInChI=1S/C30H27FN2O7/c1-35-20-8-6-17(7-9-20)15-33-16-19(14-32-33)28-25(21-10-11-22(36-2)26(31)29(21)40-28)27(34)18-12-23(37-3)30(39-5)24(13-18)38-4/h6-14,16H,15H2,1-5H3
InChIKeyWXHOFABWAYCDFN-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.76
Rot. Bonds10

About [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 57421951) has the molecular formula C30H27FN2O7 and a molecular weight of 546.55 g/mol. Its IUPAC name is [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID57421951
Molecular FormulaC30H27FN2O7
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC Name[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1
InChIInChI=1S/C30H27FN2O7/c1-35-20-8-6-17(7-9-20)15-33-16-19(14-32-33)28-25(21-10-11-22(36-2)26(31)29(21)40-28)27(34)18-12-23(37-3)30(39-5)24(13-18)38-4/h6-14,16H,15H2,1-5H3
InChIKeyWXHOFABWAYCDFN-UHFFFAOYSA-N
XLogP5.76
TPSA94.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[7-Hydroxy-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11561208
[6-Methoxy-2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11633757
[6-Methoxy-7-(1-methylethoxy)-2-(1-methyl-1H-pyrazol-4-yl)-3-benzofuranyl](3,4,5-trimethoxyphenyl)methanone
CID 56663398
(2-(4-Methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)benzofuran-3-yl)(6-methoxypyridin-3-yl)methanone
CID 24818786
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide
CID 49790770
[7-Fluoro-6-methoxy-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11495893
2-[4-[7-Fluoro-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]pyrazol-1-yl]acetamide
CID 11670245
4-(7-fluoro-3-iodo-6-methoxy-benzofuran-2-yl)-1-(4-methoxybenzyl)-1H-pyrazole
CID 57421950
[7-fluoro-6-methoxy-2-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 57421952
4-(7-Fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-methylpyrazole
CID 68795696
[7-Fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
CID 71106241
3-[1-[5-[4-[[4-[7,8-Dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one
CID 164603701

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 57421951) is [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1.
What is the InChIKey of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WXHOFABWAYCDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O7/c1-35-20-8-6-17(7-9-20)15-33-16-19(14-32-33)28-25(21-10-11-22(36-2)26(31)29(21)40-28)27(34)18-12-23(37-3)30(39-5)24(13-18)38-4/h6-14,16H,15H2,1-5H3.
What are the key properties of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 546.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 57421951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).