3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine

C39H39ClN2O3 — CID 67471381

IUPAC3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccccc4)nn3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C39H39ClN2O3/c1-3-36-27(2)37(43-25-28-13-7-4-8-14-28)39(44-26-29-15-9-5-10-16-29)38(45-36)31-19-21-34(40)32(23-31)24-33-20-22-35(42-41-33)30-17-11-6-12-18-30/h4-23,27,36-39H,3,24-26H2,1-2H3/t27-,36-,37+,38+,39?/m1/s1
InChIKeyBKWALIIIXHCBFI-XXWLZKFQSA-N
MW619.21 g/mol
LogP9.04
Rot. Bonds11

About 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine

3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine (PubChem CID 67471381) has the molecular formula C39H39ClN2O3 and a molecular weight of 619.21 g/mol. Its IUPAC name is 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine.

Molecular Properties

Compound Name3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine
PubChem CID67471381
Molecular FormulaC39H39ClN2O3
Molecular Weight619.21 g/mol
Exact Mass618.26
IUPAC Name3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccccc4)nn3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C39H39ClN2O3/c1-3-36-27(2)37(43-25-28-13-7-4-8-14-28)39(44-26-29-15-9-5-10-16-29)38(45-36)31-19-21-34(40)32(23-31)24-33-20-22-35(42-41-33)30-17-11-6-12-18-30/h4-23,27,36-39H,3,24-26H2,1-2H3/t27-,36-,37+,38+,39?/m1/s1
InChIKeyBKWALIIIXHCBFI-XXWLZKFQSA-N
XLogP9.04
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.21
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
CID 90086875
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
N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
CID 58403639
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-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
CID 58242570
tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane
CID 90086857
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine?
The IUPAC name of 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) is 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine.
What is the SMILES notation for 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine?
The canonical SMILES for 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccccc4)nn3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine?
The InChIKey is BKWALIIIXHCBFI-XXWLZKFQSA-N. The full InChI is InChI=1S/C39H39ClN2O3/c1-3-36-27(2)37(43-25-28-13-7-4-8-14-28)39(44-26-29-15-9-5-10-16-29)38(45-36)31-19-21-34(40)32(23-31)24-33-20-22-35(42-41-33)30-17-11-6-12-18-30/h4-23,27,36-39H,3,24-26H2,1-2H3/t27-,36-,37+,38+,39?/m1/s1.
What are the key properties of 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine?
3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine has a molecular weight of 619.21 g/mol, XLogP of 9.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine is sourced from PubChem (CID 67471381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).