3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid

C35H27NO7 — CID 11114508

IUPAC3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c(C(=O)c2ncccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H27NO7/c37-33(32-28(17-10-18-36-32)35(40)43-23-26-15-8-3-9-16-26)31-29(41-21-24-11-4-1-5-12-24)19-27(34(38)39)20-30(31)42-22-25-13-6-2-7-14-25/h1-20H,21-23H2,(H,38,39)
InChIKeyVNRODEZVKIMDEA-UHFFFAOYSA-N
MW573.60 g/mol
LogP6.53
Rot. Bonds12

About 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid

3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid (PubChem CID 11114508) has the molecular formula C35H27NO7 and a molecular weight of 573.60 g/mol. Its IUPAC name is 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid
PubChem CID11114508
Molecular FormulaC35H27NO7
Molecular Weight573.60 g/mol
Exact Mass573.18
IUPAC Name3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid
SMILESO=C(O)c1cc(OCc2ccccc2)c(C(=O)c2ncccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H27NO7/c37-33(32-28(17-10-18-36-32)35(40)43-23-26-15-8-3-9-16-26)31-29(41-21-24-11-4-1-5-12-24)19-27(34(38)39)20-30(31)42-22-25-13-6-2-7-14-25/h1-20H,21-23H2,(H,38,39)
InChIKeyVNRODEZVKIMDEA-UHFFFAOYSA-N
XLogP6.53
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid?
The IUPAC name of 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid (CID 11114508) is 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid.
What is the SMILES notation for 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid?
The canonical SMILES for 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid is O=C(O)c1cc(OCc2ccccc2)c(C(=O)c2ncccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid?
The InChIKey is VNRODEZVKIMDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NO7/c37-33(32-28(17-10-18-36-32)35(40)43-23-26-15-8-3-9-16-26)31-29(41-21-24-11-4-1-5-12-24)19-27(34(38)39)20-30(31)42-22-25-13-6-2-7-14-25/h1-20H,21-23H2,(H,38,39).
What are the key properties of 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid?
3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid has a molecular weight of 573.60 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(phenylmethoxy)-4-(3-phenylmethoxycarbonylpyridine-2-carbonyl)benzoic acid is sourced from PubChem (CID 11114508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).