ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate

C13H16Cl2O3 — CID 66321487

IUPACethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O3/c1-3-18-12(16)6-7-13(2,17)9-4-5-10(14)11(15)8-9/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyNNMZQETVKOIBOQ-UHFFFAOYSA-N
MW291.17 g/mol
LogP3.54
Rot. Bonds5

About ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate

ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate (PubChem CID 66321487) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
PubChem CID66321487
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Nameethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O3/c1-3-18-12(16)6-7-13(2,17)9-4-5-10(14)11(15)8-9/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyNNMZQETVKOIBOQ-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
ethyl 4-(3-bromophenyl)-4-hydroxypentanoate
CID 66324035
(2S)-2-(3,4-dichlorophenyl)butan-2-ol
CID 94471655
ethyl 4-hydroxy-4-(2,4,6-trimethylphenyl)pentanoate
CID 66321481
tert-butyl N-[2-(3,4-dichlorophenyl)-2-hydroxypropyl]carbamate
CID 57032280
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
ethyl 4,5-bis(4-chlorophenyl)-4-hydroxy-5-oxopentanoate
CID 10667517
ethyl 4,4-dihydroxypentanoate
CID 123268886
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
ethyl 4-(4-ethylphenyl)-4-hydroxyhexanoate
CID 66323180
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate?
The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate (CID 66321487) is ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate.
What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate?
The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate is CCOC(=O)CCC(C)(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate?
The InChIKey is NNMZQETVKOIBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-3-18-12(16)6-7-13(2,17)9-4-5-10(14)11(15)8-9/h4-5,8,17H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate?
ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate has a molecular weight of 291.17 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate is sourced from PubChem (CID 66321487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).