3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide

C28H28ClNO6 — CID 143959041

IUPAC3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)C(=O)[C@@H](COc4cccc(C(N)=O)c4)O3)ccc2Cl)cc1
InChIInChI=1S/C28H28ClNO6/c1-2-34-21-9-6-17(7-10-21)12-20-13-18(8-11-23(20)29)25-15-24(31)27(32)26(36-25)16-35-22-5-3-4-19(14-22)28(30)33/h3-11,13-14,24-26,31H,2,12,15-16H2,1H3,(H2,30,33)/t24?,25-,26-/m1/s1
InChIKeyKNEFVHZKXPJPGI-KPRFIHOGSA-N
MW509.99 g/mol
LogP4.27
Rot. Bonds9

About 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide

3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide (PubChem CID 143959041) has the molecular formula C28H28ClNO6 and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide
PubChem CID143959041
Molecular FormulaC28H28ClNO6
Molecular Weight509.99 g/mol
Exact Mass509.16
IUPAC Name3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)C(=O)[C@@H](COc4cccc(C(N)=O)c4)O3)ccc2Cl)cc1
InChIInChI=1S/C28H28ClNO6/c1-2-34-21-9-6-17(7-10-21)12-20-13-18(8-11-23(20)29)25-15-24(31)27(32)26(36-25)16-35-22-5-3-4-19(14-22)28(30)33/h3-11,13-14,24-26,31H,2,12,15-16H2,1H3,(H2,30,33)/t24?,25-,26-/m1/s1
InChIKeyKNEFVHZKXPJPGI-KPRFIHOGSA-N
XLogP4.27
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
CID 58436550
6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042151
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 118974025
(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
CID 145042152
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide?
The IUPAC name of 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide (CID 143959041) is 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide.
What is the SMILES notation for 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide?
The canonical SMILES for 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide is CCOc1ccc(Cc2cc([C@H]3CC(O)C(=O)[C@@H](COc4cccc(C(N)=O)c4)O3)ccc2Cl)cc1.
What is the InChIKey of 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide?
The InChIKey is KNEFVHZKXPJPGI-KPRFIHOGSA-N. The full InChI is InChI=1S/C28H28ClNO6/c1-2-34-21-9-6-17(7-10-21)12-20-13-18(8-11-23(20)29)25-15-24(31)27(32)26(36-25)16-35-22-5-3-4-19(14-22)28(30)33/h3-11,13-14,24-26,31H,2,12,15-16H2,1H3,(H2,30,33)/t24?,25-,26-/m1/s1.
What are the key properties of 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide?
3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide has a molecular weight of 509.99 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide is sourced from PubChem (CID 143959041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).