6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one

C21H25ClO7 — CID 169451490

IUPAC6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCOc1ccc(Cc2cc(C(O)C(O)C(O)C(O)C(=O)CO)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,18-21,23,25-28H,2,9,11H2,1H3
InChIKeyXLNDQXGQTRBRHT-UHFFFAOYSA-N
MW424.88 g/mol
LogP1.01
Rot. Bonds10

About 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one

6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 169451490) has the molecular formula C21H25ClO7 and a molecular weight of 424.88 g/mol. Its IUPAC name is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID169451490
Molecular FormulaC21H25ClO7
Molecular Weight424.88 g/mol
Exact Mass424.13
IUPAC Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCOc1ccc(Cc2cc(C(O)C(O)C(O)C(O)C(=O)CO)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,18-21,23,25-28H,2,9,11H2,1H3
InChIKeyXLNDQXGQTRBRHT-UHFFFAOYSA-N
XLogP1.01
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one with MolForge

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Related Compounds

(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
CID 126673820
(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol
CID 166639277
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 175306498
4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
CID 161337018
(3,4-dichlorophenyl)-(4-ethoxyphenyl)methanol
CID 55133392
1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
[4-chloro-3-[(4-ethoxyphenyl)-phosphanylmethyl]phenyl]methanol
CID 153338124
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
CID 175944134
CID 175944134
1-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]ethane-1,2-diol
CID 143847487

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one (CID 169451490) is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one is CCOc1ccc(Cc2cc(C(O)C(O)C(O)C(O)C(=O)CO)ccc2Cl)cc1.
What is the InChIKey of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is XLNDQXGQTRBRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO7/c1-2-29-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)18(25)20(27)21(28)19(26)17(24)11-23/h3-8,10,18-21,23,25-28H,2,9,11H2,1H3.
What are the key properties of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one?
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 424.88 g/mol, XLogP of 1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 169451490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).