1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone

C18H16ClF2IO4 — CID 157122660

IUPAC1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone
SMILESO=C(COCC(O)CO)c1ccc(F)c(F)c1Cc1ccc(I)cc1Cl
InChIInChI=1S/C18H16ClF2IO4/c19-15-6-11(22)2-1-10(15)5-14-13(3-4-16(20)18(14)21)17(25)9-26-8-12(24)7-23/h1-4,6,12,23-24H,5,7-9H2
InChIKeyAIDRPOIKTXMDKP-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.37
Rot. Bonds8

About 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone

1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone (PubChem CID 157122660) has the molecular formula C18H16ClF2IO4 and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone
PubChem CID157122660
Molecular FormulaC18H16ClF2IO4
Molecular Weight496.68 g/mol
Exact Mass495.97
IUPAC Name1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone
SMILESO=C(COCC(O)CO)c1ccc(F)c(F)c1Cc1ccc(I)cc1Cl
InChIInChI=1S/C18H16ClF2IO4/c19-15-6-11(22)2-1-10(15)5-14-13(3-4-16(20)18(14)21)17(25)9-26-8-12(24)7-23/h1-4,6,12,23-24H,5,7-9H2
InChIKeyAIDRPOIKTXMDKP-UHFFFAOYSA-N
XLogP3.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
1-[2-[(2-chloro-4-fluorophenyl)methyl]-3,4-difluorophenyl]-2-(cyclopropylmethoxy)ethanone
CID 161092584
bis(3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid);1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid
CID 167711483
N-chloro-2-(2-chloro-4-iodoanilino)-N-(2,3-dihydroxypropoxy)-3,4-difluorobenzamide
CID 91478958
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
3-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368295
5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
CID 58368269
1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide
CID 58222305
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid;methane;hydrochloride
CID 159517271
1-(2,5-dichlorophenyl)-2-(2,2-difluoroethoxy)ethanone
CID 82006425
2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid
CID 161299144
3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196956

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone?
The IUPAC name of 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone (CID 157122660) is 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone.
What is the SMILES notation for 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone?
The canonical SMILES for 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone is O=C(COCC(O)CO)c1ccc(F)c(F)c1Cc1ccc(I)cc1Cl.
What is the InChIKey of 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone?
The InChIKey is AIDRPOIKTXMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2IO4/c19-15-6-11(22)2-1-10(15)5-14-13(3-4-16(20)18(14)21)17(25)9-26-8-12(24)7-23/h1-4,6,12,23-24H,5,7-9H2.
What are the key properties of 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone?
1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone has a molecular weight of 496.68 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone is sourced from PubChem (CID 157122660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).