5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

C33H26F4I2O10 — CID 158262116

IUPAC5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCc1c(I)cc(-c2ccc(F)cc2F)cc1C(=O)O.O=C(O)c1cc(-c2ccc(F)cc2F)cc(I)c1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C19H17F2IO8.C14H9F2IO2/c20-8-1-2-9(11(21)5-8)7-3-10(18(27)28)17(12(22)4-7)30-19-16(26)15(25)14(24)13(6-23)29-19;1-7-11(14(18)19)4-8(5-13(7)17)10-3-2-9(15)6-12(10)16/h1-5,13-16,19,23-26H,6H2,(H,27,28);2-6H,1H3,(H,18,19)/t13?,14-,15?,16+,19+;/m1./s1
InChIKeyGHZNUKXWNGKBHI-YCVJERHHSA-N
MW912.36 g/mol
LogP5.36
Rot. Bonds7

About 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 158262116) has the molecular formula C33H26F4I2O10 and a molecular weight of 912.36 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID158262116
Molecular FormulaC33H26F4I2O10
Molecular Weight912.36 g/mol
Exact Mass911.96
IUPAC Name5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCc1c(I)cc(-c2ccc(F)cc2F)cc1C(=O)O.O=C(O)c1cc(-c2ccc(F)cc2F)cc(I)c1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C19H17F2IO8.C14H9F2IO2/c20-8-1-2-9(11(21)5-8)7-3-10(18(27)28)17(12(22)4-7)30-19-16(26)15(25)14(24)13(6-23)29-19;1-7-11(14(18)19)4-8(5-13(7)17)10-3-2-9(15)6-12(10)16/h1-5,13-16,19,23-26H,6H2,(H,27,28);2-6H,1H3,(H,18,19)/t13?,14-,15?,16+,19+;/m1./s1
InChIKeyGHZNUKXWNGKBHI-YCVJERHHSA-N
XLogP5.36
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.36
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139024958
(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503424
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 162908100
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 44815823
(2S,3R,4S,5S,6R)-2-(2,4-dimethoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139586295
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 158262116) is 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is Cc1c(I)cc(-c2ccc(F)cc2F)cc1C(=O)O.O=C(O)c1cc(-c2ccc(F)cc2F)cc(I)c1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is GHZNUKXWNGKBHI-YCVJERHHSA-N. The full InChI is InChI=1S/C19H17F2IO8.C14H9F2IO2/c20-8-1-2-9(11(21)5-8)7-3-10(18(27)28)17(12(22)4-7)30-19-16(26)15(25)14(24)13(6-23)29-19;1-7-11(14(18)19)4-8(5-13(7)17)10-3-2-9(15)6-12(10)16/h1-5,13-16,19,23-26H,6H2,(H,27,28);2-6H,1H3,(H,18,19)/t13?,14-,15?,16+,19+;/m1./s1.
What are the key properties of 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 912.36 g/mol, XLogP of 5.36, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-3-iodo-2-methylbenzoic acid;5-(2,4-difluorophenyl)-3-iodo-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 158262116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).