5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid

C30H21F3O9 — CID 45376003

IUPAC5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(-c2cc(COC(=O)c3ccc(O)c(F)c3)cc(COC(=O)c3ccc(O)c(F)c3)c2)c(O)c1F
InChIInChI=1S/C30H21F3O9/c1-14-20(28(37)38)11-21(27(36)26(14)33)19-7-15(12-41-29(39)17-2-4-24(34)22(31)9-17)6-16(8-19)13-42-30(40)18-3-5-25(35)23(32)10-18/h2-11,34-36H,12-13H2,1H3,(H,37,38)
InChIKeyTWQCPQKLXYPXLE-UHFFFAOYSA-N
MW582.48 g/mol
LogP5.61
Rot. Bonds8

About 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid

5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid (PubChem CID 45376003) has the molecular formula C30H21F3O9 and a molecular weight of 582.48 g/mol. Its IUPAC name is 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid
PubChem CID45376003
Molecular FormulaC30H21F3O9
Molecular Weight582.48 g/mol
Exact Mass582.11
IUPAC Name5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(-c2cc(COC(=O)c3ccc(O)c(F)c3)cc(COC(=O)c3ccc(O)c(F)c3)c2)c(O)c1F
InChIInChI=1S/C30H21F3O9/c1-14-20(28(37)38)11-21(27(36)26(14)33)19-7-15(12-41-29(39)17-2-4-24(34)22(31)9-17)6-16(8-19)13-42-30(40)18-3-5-25(35)23(32)10-18/h2-11,34-36H,12-13H2,1H3,(H,37,38)
InChIKeyTWQCPQKLXYPXLE-UHFFFAOYSA-N
XLogP5.61
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid?
The IUPAC name of 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid (CID 45376003) is 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid.
What is the SMILES notation for 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid?
The canonical SMILES for 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid is Cc1c(C(=O)O)cc(-c2cc(COC(=O)c3ccc(O)c(F)c3)cc(COC(=O)c3ccc(O)c(F)c3)c2)c(O)c1F.
What is the InChIKey of 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid?
The InChIKey is TWQCPQKLXYPXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3O9/c1-14-20(28(37)38)11-21(27(36)26(14)33)19-7-15(12-41-29(39)17-2-4-24(34)22(31)9-17)6-16(8-19)13-42-30(40)18-3-5-25(35)23(32)10-18/h2-11,34-36H,12-13H2,1H3,(H,37,38).
What are the key properties of 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid?
5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid has a molecular weight of 582.48 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid is sourced from PubChem (CID 45376003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).