2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one

C59H48F2N8O7 — CID 150173520

IUPAC2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccc(F)cc2)c1O)c1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccc(F)cc2)c1O
InChIInChI=1S/C59H48F2N8O7/c1-33(47-25-27-49(51(56(47)73)37-17-21-45(60)22-18-37)75-31-35-9-13-39(14-10-35)54(71)41-5-3-7-43(29-41)58-62-66-67-63-58)53(70)34(2)48-26-28-50(52(57(48)74)38-19-23-46(61)24-20-38)76-32-36-11-15-40(16-12-36)55(72)42-6-4-8-44(30-42)59-64-68-69-65-59/h3-30,33-34,54-55,71-74H,31-32H2,1-2H3,(H,62,63,66,67)(H,64,65,68,69)
InChIKeyFJXVNJSHUUODRD-UHFFFAOYSA-N
MW1019.08 g/mol
LogP10.87
Rot. Bonds18

About 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one

2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one (PubChem CID 150173520) has the molecular formula C59H48F2N8O7 and a molecular weight of 1019.08 g/mol. Its IUPAC name is 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one
PubChem CID150173520
Molecular FormulaC59H48F2N8O7
Molecular Weight1019.08 g/mol
Exact Mass1018.36
IUPAC Name2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccc(F)cc2)c1O)c1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccc(F)cc2)c1O
InChIInChI=1S/C59H48F2N8O7/c1-33(47-25-27-49(51(56(47)73)37-17-21-45(60)22-18-37)75-31-35-9-13-39(14-10-35)54(71)41-5-3-7-43(29-41)58-62-66-67-63-58)53(70)34(2)48-26-28-50(52(57(48)74)38-19-23-46(61)24-20-38)76-32-36-11-15-40(16-12-36)55(72)42-6-4-8-44(30-42)59-64-68-69-65-59/h3-30,33-34,54-55,71-74H,31-32H2,1-2H3,(H,62,63,66,67)(H,64,65,68,69)
InChIKeyFJXVNJSHUUODRD-UHFFFAOYSA-N
XLogP10.87
TPSA225.37 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.08
LogP ≤ 510.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal
CID 174527524
2-(3-hydroxyphenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166341757
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
5-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2H-tetrazole
CID 132593229
4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 123844670
5-[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-tetrazole
CID 132593225
2-(4-chlorophenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 91777143
propan-2-yl 3-(2H-tetrazol-5-yl)benzoate
CID 7130725
2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-N-[3-(2H-tetrazol-5-yl)phenyl]acetamide
CID 167986639
1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]ethanol
CID 82090144
5-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2H-tetrazole
CID 155154155
5-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-tetrazole
CID 132591898

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one (CID 150173520) is 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccc(F)cc2)c1O)c1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccc(F)cc2)c1O.
What is the InChIKey of 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one?
The InChIKey is FJXVNJSHUUODRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48F2N8O7/c1-33(47-25-27-49(51(56(47)73)37-17-21-45(60)22-18-37)75-31-35-9-13-39(14-10-35)54(71)41-5-3-7-43(29-41)58-62-66-67-63-58)53(70)34(2)48-26-28-50(52(57(48)74)38-19-23-46(61)24-20-38)76-32-36-11-15-40(16-12-36)55(72)42-6-4-8-44(30-42)59-64-68-69-65-59/h3-30,33-34,54-55,71-74H,31-32H2,1-2H3,(H,62,63,66,67)(H,64,65,68,69).
What are the key properties of 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one?
2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one has a molecular weight of 1019.08 g/mol, XLogP of 10.87, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one is sourced from PubChem (CID 150173520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).