2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide

C41H47BrClNO7 — CID 90087042

IUPAC2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide
SMILESCCOc1ccc(Cc2cc(C3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(OCC(=O)N(C)OC)c2Cl)cc1
InChIInChI=1S/C41H47BrClNO7/c1-6-34-27(3)38(48-24-29-14-10-8-11-15-29)41(49-25-30-16-12-9-13-17-30)39(51-34)33-23-31(22-28-18-20-32(21-19-28)47-7-2)37(43)40(36(33)42)50-26-35(45)44(4)46-5/h8-21,23,27,34,38-39,41H,6-7,22,24-26H2,1-5H3/t27-,34-,38+,39?,41?/m1/s1
InChIKeyFHJGWGKRQUWGLA-CXELPKCTSA-N
MW781.18 g/mol
LogP9.15
Rot. Bonds16

About 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide

2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide (PubChem CID 90087042) has the molecular formula C41H47BrClNO7 and a molecular weight of 781.18 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide
PubChem CID90087042
Molecular FormulaC41H47BrClNO7
Molecular Weight781.18 g/mol
Exact Mass779.22
IUPAC Name2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide
SMILESCCOc1ccc(Cc2cc(C3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(OCC(=O)N(C)OC)c2Cl)cc1
InChIInChI=1S/C41H47BrClNO7/c1-6-34-27(3)38(48-24-29-14-10-8-11-15-29)41(49-25-30-16-12-9-13-17-30)39(51-34)33-23-31(22-28-18-20-32(21-19-28)47-7-2)37(43)40(36(33)42)50-26-35(45)44(4)46-5/h8-21,23,27,34,38-39,41H,6-7,22,24-26H2,1-5H3/t27-,34-,38+,39?,41?/m1/s1
InChIKeyFHJGWGKRQUWGLA-CXELPKCTSA-N
XLogP9.15
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.18
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide with MolForge

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Related Compounds

2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90086944
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
CID 90086937
(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol
CID 90308369
[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol
CID 90308364
2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 86714094
5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90308358
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
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
[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 142746897
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide (CID 90087042) is 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide is CCOc1ccc(Cc2cc(C3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(OCC(=O)N(C)OC)c2Cl)cc1.
What is the InChIKey of 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide?
The InChIKey is FHJGWGKRQUWGLA-CXELPKCTSA-N. The full InChI is InChI=1S/C41H47BrClNO7/c1-6-34-27(3)38(48-24-29-14-10-8-11-15-29)41(49-25-30-16-12-9-13-17-30)39(51-34)33-23-31(22-28-18-20-32(21-19-28)47-7-2)37(43)40(36(33)42)50-26-35(45)44(4)46-5/h8-21,23,27,34,38-39,41H,6-7,22,24-26H2,1-5H3/t27-,34-,38+,39?,41?/m1/s1.
What are the key properties of 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide?
2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide has a molecular weight of 781.18 g/mol, XLogP of 9.15, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 90087042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).