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

C45H46ClNO8 — CID 77260222

IUPACmethyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1cc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C45H46ClNO8/c1-50-41(49)26-47-40(48)25-37-24-36(22-23-38(37)46)42-44(53-29-34-18-10-4-11-19-34)45(54-30-35-20-12-5-13-21-35)43(52-28-33-16-8-3-9-17-33)39(55-42)31-51-27-32-14-6-2-7-15-32/h2-24,39,42-45H,25-31H2,1H3,(H,47,48)
InChIKeyNHVBANVONMEGRF-UHFFFAOYSA-N
MW764.32 g/mol
LogP7.58
Rot. Bonds18

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

methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate (PubChem CID 77260222) has the molecular formula C45H46ClNO8 and a molecular weight of 764.32 g/mol. Its IUPAC name is methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
PubChem CID77260222
Molecular FormulaC45H46ClNO8
Molecular Weight764.32 g/mol
Exact Mass763.29
IUPAC Namemethyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1cc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C45H46ClNO8/c1-50-41(49)26-47-40(48)25-37-24-36(22-23-38(37)46)42-44(53-29-34-18-10-4-11-19-34)45(54-30-35-20-12-5-13-21-35)43(52-28-33-16-8-3-9-17-33)39(55-42)31-51-27-32-14-6-2-7-15-32/h2-24,39,42-45H,25-31H2,1H3,(H,47,48)
InChIKeyNHVBANVONMEGRF-UHFFFAOYSA-N
XLogP7.58
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.32
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
[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
6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
CID 77260102
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648
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-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]acetohydrazide
CID 67471448
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate (CID 77260222) is methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1cc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1Cl.
What is the InChIKey of methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?
The InChIKey is NHVBANVONMEGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClNO8/c1-50-41(49)26-47-40(48)25-37-24-36(22-23-38(37)46)42-44(53-29-34-18-10-4-11-19-34)45(54-30-35-20-12-5-13-21-35)43(52-28-33-16-8-3-9-17-33)39(55-42)31-51-27-32-14-6-2-7-15-32/h2-24,39,42-45H,25-31H2,1H3,(H,47,48).
What are the key properties of methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate has a molecular weight of 764.32 g/mol, XLogP of 7.58, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 77260222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).