2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid

C27H22FNO6 — CID 23538343

IUPAC2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccccn2)c(F)c1
InChIInChI=1S/C27H22FNO6/c1-33-23-14-20(16-6-9-19(30)10-7-16)26(34-2)25(27(31)32)24(23)17-8-11-22(21(28)13-17)35-15-18-5-3-4-12-29-18/h3-14,30H,15H2,1-2H3,(H,31,32)
InChIKeyIHZDBZHZFUKKER-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.55
Rot. Bonds8

About 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid

2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid (PubChem CID 23538343) has the molecular formula C27H22FNO6 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
PubChem CID23538343
Molecular FormulaC27H22FNO6
Molecular Weight475.47 g/mol
Exact Mass475.14
IUPAC Name2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccccn2)c(F)c1
InChIInChI=1S/C27H22FNO6/c1-33-23-14-20(16-6-9-19(30)10-7-16)26(34-2)25(27(31)32)24(23)17-8-11-22(21(28)13-17)35-15-18-5-3-4-12-29-18/h3-14,30H,15H2,1-2H3,(H,31,32)
InChIKeyIHZDBZHZFUKKER-UHFFFAOYSA-N
XLogP5.55
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
The IUPAC name of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid (CID 23538343) is 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid.
What is the SMILES notation for 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
The canonical SMILES for 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid is COc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccccn2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
The InChIKey is IHZDBZHZFUKKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO6/c1-33-23-14-20(16-6-9-19(30)10-7-16)26(34-2)25(27(31)32)24(23)17-8-11-22(21(28)13-17)35-15-18-5-3-4-12-29-18/h3-14,30H,15H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid has a molecular weight of 475.47 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid is sourced from PubChem (CID 23538343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).