1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one

C19H24Cl2O7 — CID 22866475

IUPAC1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCCC(O)[C@H]2O[C@@H](O)C[C@@H](O)[C@@H]2O)c(Cl)c1Cl
InChIInChI=1S/C19H24Cl2O7/c1-3-9(2)17(25)10-4-5-13(16(21)15(10)20)27-7-6-11(22)19-18(26)12(23)8-14(24)28-19/h4-5,11-12,14,18-19,22-24,26H,2-3,6-8H2,1H3/t11?,12-,14-,18+,19-/m1/s1
InChIKeyVAEXGSOHXPJADV-CBHZQIDCSA-N
MW435.30 g/mol
LogP2.10
Rot. Bonds8

About 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one

1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 22866475) has the molecular formula C19H24Cl2O7 and a molecular weight of 435.30 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one
PubChem CID22866475
Molecular FormulaC19H24Cl2O7
Molecular Weight435.30 g/mol
Exact Mass434.09
IUPAC Name1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCCC(O)[C@H]2O[C@@H](O)C[C@@H](O)[C@@H]2O)c(Cl)c1Cl
InChIInChI=1S/C19H24Cl2O7/c1-3-9(2)17(25)10-4-5-13(16(21)15(10)20)27-7-6-11(22)19-18(26)12(23)8-14(24)28-19/h4-5,11-12,14,18-19,22-24,26H,2-3,6-8H2,1H3/t11?,12-,14-,18+,19-/m1/s1
InChIKeyVAEXGSOHXPJADV-CBHZQIDCSA-N
XLogP2.10
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one with MolForge

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Related Compounds

sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]hexanamide
CID 166127716
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944951
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one (CID 22866475) is 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OCCC(O)[C@H]2O[C@@H](O)C[C@@H](O)[C@@H]2O)c(Cl)c1Cl.
What is the InChIKey of 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one?
The InChIKey is VAEXGSOHXPJADV-CBHZQIDCSA-N. The full InChI is InChI=1S/C19H24Cl2O7/c1-3-9(2)17(25)10-4-5-13(16(21)15(10)20)27-7-6-11(22)19-18(26)12(23)8-14(24)28-19/h4-5,11-12,14,18-19,22-24,26H,2-3,6-8H2,1H3/t11?,12-,14-,18+,19-/m1/s1.
What are the key properties of 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one?
1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 435.30 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 22866475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).