3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

C51H40N6O10 — CID 67750953

IUPAC3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OC(C(=O)O)n2nnnc2COc2cccc(COc3cccc(OCc4ccc5ccccc5n4)c3)c2)c1
InChIInChI=1S/C51H40N6O10/c58-50(59)36-18-19-37(29-63-42-13-7-15-44(27-42)65-31-39-23-21-35-10-2-4-17-46(35)53-39)47(25-36)67-49(51(60)61)57-48(54-55-56-57)32-66-40-11-5-8-33(24-40)28-62-41-12-6-14-43(26-41)64-30-38-22-20-34-9-1-3-16-45(34)52-38/h1-27,49H,28-32H2,(H,58,59)(H,60,61)
InChIKeySIMIBGPNHIRDJA-UHFFFAOYSA-N
MW896.91 g/mol
LogP9.02
Rot. Bonds20

About 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 67750953) has the molecular formula C51H40N6O10 and a molecular weight of 896.91 g/mol. Its IUPAC name is 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID67750953
Molecular FormulaC51H40N6O10
Molecular Weight896.91 g/mol
Exact Mass896.28
IUPAC Name3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OC(C(=O)O)n2nnnc2COc2cccc(COc3cccc(OCc4ccc5ccccc5n4)c3)c2)c1
InChIInChI=1S/C51H40N6O10/c58-50(59)36-18-19-37(29-63-42-13-7-15-44(27-42)65-31-39-23-21-35-10-2-4-17-46(35)53-39)47(25-36)67-49(51(60)61)57-48(54-55-56-57)32-66-40-11-5-8-33(24-40)28-62-41-12-6-14-43(26-41)64-30-38-22-20-34-9-1-3-16-45(34)52-38/h1-27,49H,28-32H2,(H,58,59)(H,60,61)
InChIKeySIMIBGPNHIRDJA-UHFFFAOYSA-N
XLogP9.02
TPSA199.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.91
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 67750953) is 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OC(C(=O)O)n2nnnc2COc2cccc(COc3cccc(OCc4ccc5ccccc5n4)c3)c2)c1.
What is the InChIKey of 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is SIMIBGPNHIRDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N6O10/c58-50(59)36-18-19-37(29-63-42-13-7-15-44(27-42)65-31-39-23-21-35-10-2-4-17-46(35)53-39)47(25-36)67-49(51(60)61)57-48(54-55-56-57)32-66-40-11-5-8-33(24-40)28-62-41-12-6-14-43(26-41)64-30-38-22-20-34-9-1-3-16-45(34)52-38/h1-27,49H,28-32H2,(H,58,59)(H,60,61).
What are the key properties of 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 896.91 g/mol, XLogP of 9.02, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-[5-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]methyl]tetrazol-1-yl]methoxy]-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 67750953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).