3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide

C13H17Cl2NO5 — CID 107846232

IUPAC3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NC(CO)(CO)CO
InChIInChI=1S/C13H17Cl2NO5/c14-10-2-1-9(5-11(10)15)21-4-3-12(20)16-13(6-17,7-18)8-19/h1-2,5,17-19H,3-4,6-8H2,(H,16,20)
InChIKeyADQFRPXBEZTXFH-UHFFFAOYSA-N
MW338.19 g/mol
LogP0.59
Rot. Bonds8

About 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide

3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide (PubChem CID 107846232) has the molecular formula C13H17Cl2NO5 and a molecular weight of 338.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
PubChem CID107846232
Molecular FormulaC13H17Cl2NO5
Molecular Weight338.19 g/mol
Exact Mass337.05
IUPAC Name3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NC(CO)(CO)CO
InChIInChI=1S/C13H17Cl2NO5/c14-10-2-1-9(5-11(10)15)21-4-3-12(20)16-13(6-17,7-18)8-19/h1-2,5,17-19H,3-4,6-8H2,(H,16,20)
InChIKeyADQFRPXBEZTXFH-UHFFFAOYSA-N
XLogP0.59
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107843409
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
3-(3,4-dichlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877535
3-(3,4-dichlorophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109633
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 103602252
(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107832849
3-(3,4-dichlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103867190
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
3-(3,4-dichlorophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55609644
3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55933060
4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81064443

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
The IUPAC name of 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide (CID 107846232) is 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide is O=C(CCOc1ccc(Cl)c(Cl)c1)NC(CO)(CO)CO.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
The InChIKey is ADQFRPXBEZTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO5/c14-10-2-1-9(5-11(10)15)21-4-3-12(20)16-13(6-17,7-18)8-19/h1-2,5,17-19H,3-4,6-8H2,(H,16,20).
What are the key properties of 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide?
3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide has a molecular weight of 338.19 g/mol, XLogP of 0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide is sourced from PubChem (CID 107846232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).