6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid

C46H43ClN2O7 — CID 77260102

IUPAC6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cc2cc(C3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1
InChIInChI=1S/C46H43ClN2O7/c47-39-23-21-36(25-37(39)26-38-22-24-40(46(50)51)49-48-38)42-44(54-29-34-17-9-3-10-18-34)45(55-30-35-19-11-4-12-20-35)43(53-28-33-15-7-2-8-16-33)41(56-42)31-52-27-32-13-5-1-6-14-32/h1-25,41-45H,26-31H2,(H,50,51)
InChIKeyOKEONOFSBWIEFG-UHFFFAOYSA-N
MW771.31 g/mol
LogP8.83
Rot. Bonds17

About 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid

6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid (PubChem CID 77260102) has the molecular formula C46H43ClN2O7 and a molecular weight of 771.31 g/mol. Its IUPAC name is 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
PubChem CID77260102
Molecular FormulaC46H43ClN2O7
Molecular Weight771.31 g/mol
Exact Mass770.28
IUPAC Name6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cc2cc(C3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1
InChIInChI=1S/C46H43ClN2O7/c47-39-23-21-36(25-37(39)26-38-22-24-40(46(50)51)49-48-38)42-44(54-29-34-17-9-3-10-18-34)45(55-30-35-19-11-4-12-20-35)43(53-28-33-15-7-2-8-16-33)41(56-42)31-52-27-32-13-5-1-6-14-32/h1-25,41-45H,26-31H2,(H,50,51)
InChIKeyOKEONOFSBWIEFG-UHFFFAOYSA-N
XLogP8.83
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.31
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile
CID 67288632
2-[6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazin-3-yl]-5-methyl-1,3-oxazole
CID 77260025
1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride
CID 67995269
N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide
CID 140617238
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 77260222
methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 67288462
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
CID 67287594
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743

Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid (CID 77260102) is 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(Cc2cc(C3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1.
What is the InChIKey of 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid?
The InChIKey is OKEONOFSBWIEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43ClN2O7/c47-39-23-21-36(25-37(39)26-38-22-24-40(46(50)51)49-48-38)42-44(54-29-34-17-9-3-10-18-34)45(55-30-35-19-11-4-12-20-35)43(53-28-33-15-7-2-8-16-33)41(56-42)31-52-27-32-13-5-1-6-14-32/h1-25,41-45H,26-31H2,(H,50,51).
What are the key properties of 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid?
6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid has a molecular weight of 771.31 g/mol, XLogP of 8.83, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 77260102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).