[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane

C26H31ClO7 — CID 153338141

IUPAC[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane
SMILESCC.CCOc1ccc(C(=O)c2cc(C3CC(OC(C)=O)CC(OC(C)=O)O3)ccc2Cl)cc1
InChIInChI=1S/C24H25ClO7.C2H6/c1-4-29-18-8-5-16(6-9-18)24(28)20-11-17(7-10-21(20)25)22-12-19(30-14(2)26)13-23(32-22)31-15(3)27;1-2/h5-11,19,22-23H,4,12-13H2,1-3H3;1-2H3
InChIKeyAAVSLJXAGVQRNR-UHFFFAOYSA-N
MW490.98 g/mol
LogP5.67
Rot. Bonds7

About [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane

[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane (PubChem CID 153338141) has the molecular formula C26H31ClO7 and a molecular weight of 490.98 g/mol. Its IUPAC name is [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane.

Molecular Properties

Compound Name[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane
PubChem CID153338141
Molecular FormulaC26H31ClO7
Molecular Weight490.98 g/mol
Exact Mass490.18
IUPAC Name[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane
SMILESCC.CCOc1ccc(C(=O)c2cc(C3CC(OC(C)=O)CC(OC(C)=O)O3)ccc2Cl)cc1
InChIInChI=1S/C24H25ClO7.C2H6/c1-4-29-18-8-5-16(6-9-18)24(28)20-11-17(7-10-21(20)25)22-12-19(30-14(2)26)13-23(32-22)31-15(3)27;1-2/h5-11,19,22-23H,4,12-13H2,1-3H3;1-2H3
InChIKeyAAVSLJXAGVQRNR-UHFFFAOYSA-N
XLogP5.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-chloro-3-(4-ethoxybenzoyl)phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 153338131
[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
CID 153338140
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 45485093
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate
CID 90868451
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane
CID 153338137
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane?
The IUPAC name of [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane (CID 153338141) is [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane.
What is the SMILES notation for [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane?
The canonical SMILES for [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane is CC.CCOc1ccc(C(=O)c2cc(C3CC(OC(C)=O)CC(OC(C)=O)O3)ccc2Cl)cc1.
What is the InChIKey of [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane?
The InChIKey is AAVSLJXAGVQRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO7.C2H6/c1-4-29-18-8-5-16(6-9-18)24(28)20-11-17(7-10-21(20)25)22-12-19(30-14(2)26)13-23(32-22)31-15(3)27;1-2/h5-11,19,22-23H,4,12-13H2,1-3H3;1-2H3.
What are the key properties of [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane?
[2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane has a molecular weight of 490.98 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate;ethane is sourced from PubChem (CID 153338141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).