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

C49H46ClN3O6 — CID 77260025

IUPAC2-[6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazin-3-yl]-5-methyl-1,3-oxazole
SMILESCc1cnc(-c2ccc(Cc3cc(C4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)ccc3Cl)nn2)o1
InChIInChI=1S/C49H46ClN3O6/c1-34-28-51-49(58-34)43-25-23-41(52-53-43)27-40-26-39(22-24-42(40)50)45-47(56-31-37-18-10-4-11-19-37)48(57-32-38-20-12-5-13-21-38)46(55-30-36-16-8-3-9-17-36)44(59-45)33-54-29-35-14-6-2-7-15-35/h2-26,28,44-48H,27,29-33H2,1H3
InChIKeyBEHNMDGCCAHOMD-UHFFFAOYSA-N
MW808.38 g/mol
LogP10.10
Rot. Bonds17

About 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

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 (PubChem CID 77260025) has the molecular formula C49H46ClN3O6 and a molecular weight of 808.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazin-3-yl]-5-methyl-1,3-oxazole
PubChem CID77260025
Molecular FormulaC49H46ClN3O6
Molecular Weight808.38 g/mol
Exact Mass807.31
IUPAC Name2-[6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazin-3-yl]-5-methyl-1,3-oxazole
SMILESCc1cnc(-c2ccc(Cc3cc(C4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)ccc3Cl)nn2)o1
InChIInChI=1S/C49H46ClN3O6/c1-34-28-51-49(58-34)43-25-23-41(52-53-43)27-40-26-39(22-24-42(40)50)45-47(56-31-37-18-10-4-11-19-37)48(57-32-38-20-12-5-13-21-38)46(55-30-36-16-8-3-9-17-36)44(59-45)33-54-29-35-14-6-2-7-15-35/h2-26,28,44-48H,27,29-33H2,1H3
InChIKeyBEHNMDGCCAHOMD-UHFFFAOYSA-N
XLogP10.10
TPSA97.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.38
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
CID 77260102
[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
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
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
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
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-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 20825256
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(-c2ccc(Cc3cc(C4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)ccc3Cl)nn2)o1.
What is the InChIKey of 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?
The InChIKey is BEHNMDGCCAHOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46ClN3O6/c1-34-28-51-49(58-34)43-25-23-41(52-53-43)27-40-26-39(22-24-42(40)50)45-47(56-31-37-18-10-4-11-19-37)48(57-32-38-20-12-5-13-21-38)46(55-30-36-16-8-3-9-17-36)44(59-45)33-54-29-35-14-6-2-7-15-35/h2-26,28,44-48H,27,29-33H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 808.38 g/mol, XLogP of 10.10, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77260025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).