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

C47H47ClN2O5 — CID 77260070

IUPAC3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
SMILESCCc1ccc(Cc2cc(C3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1
InChIInChI=1S/C47H47ClN2O5/c1-2-40-24-25-41(50-49-40)28-39-27-38(23-26-42(39)48)44-46(53-31-36-19-11-5-12-20-36)47(54-32-37-21-13-6-14-22-37)45(52-30-35-17-9-4-10-18-35)43(55-44)33-51-29-34-15-7-3-8-16-34/h3-27,43-47H,2,28-33H2,1H3
InChIKeyKSOQHOXCGDVFLZ-UHFFFAOYSA-N
MW755.36 g/mol
LogP9.70
Rot. Bonds17

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

3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine (PubChem CID 77260070) has the molecular formula C47H47ClN2O5 and a molecular weight of 755.36 g/mol. Its IUPAC name is 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine.

Molecular Properties

Compound Name3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
PubChem CID77260070
Molecular FormulaC47H47ClN2O5
Molecular Weight755.36 g/mol
Exact Mass754.32
IUPAC Name3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
SMILESCCc1ccc(Cc2cc(C3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1
InChIInChI=1S/C47H47ClN2O5/c1-2-40-24-25-41(50-49-40)28-39-27-38(23-26-42(39)48)44-46(53-31-36-19-11-5-12-20-36)47(54-32-37-21-13-6-14-22-37)45(52-30-35-17-9-4-10-18-35)43(55-44)33-51-29-34-15-7-3-8-16-34/h3-27,43-47H,2,28-33H2,1H3
InChIKeyKSOQHOXCGDVFLZ-UHFFFAOYSA-N
XLogP9.70
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.36
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine with MolForge

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Related Compounds

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
6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
CID 77260102
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
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
(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-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
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
3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine
CID 67471381
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine?
The IUPAC name of 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine (CID 77260070) is 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine.
What is the SMILES notation for 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine?
The canonical SMILES for 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine is CCc1ccc(Cc2cc(C3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1.
What is the InChIKey of 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine?
The InChIKey is KSOQHOXCGDVFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47ClN2O5/c1-2-40-24-25-41(50-49-40)28-39-27-38(23-26-42(39)48)44-46(53-31-36-19-11-5-12-20-36)47(54-32-37-21-13-6-14-22-37)45(52-30-35-17-9-4-10-18-35)43(55-44)33-51-29-34-15-7-3-8-16-34/h3-27,43-47H,2,28-33H2,1H3.
What are the key properties of 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine?
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine has a molecular weight of 755.36 g/mol, XLogP of 9.70, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine is sourced from PubChem (CID 77260070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).