2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C14H16Cl2O4 — CID 154054083

IUPAC2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2O4/c1-14(2,3)20-12(17)7-9(13(18)19)8-4-5-10(15)11(16)6-8/h4-6,9H,7H2,1-3H3,(H,18,19)
InChIKeyXAQHHUSCZJBPEX-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.89
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 154054083) has the molecular formula C14H16Cl2O4 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID154054083
Molecular FormulaC14H16Cl2O4
Molecular Weight319.18 g/mol
Exact Mass318.04
IUPAC Name2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2O4/c1-14(2,3)20-12(17)7-9(13(18)19)8-4-5-10(15)11(16)6-8/h4-6,9H,7H2,1-3H3,(H,18,19)
InChIKeyXAQHHUSCZJBPEX-UHFFFAOYSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416345
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid
CID 159060521
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013383
3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 154054083) is 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is XAQHHUSCZJBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O4/c1-14(2,3)20-12(17)7-9(13(18)19)8-4-5-10(15)11(16)6-8/h4-6,9H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 319.18 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 154054083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).