2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide

C12H16ClNO4 — CID 171894472

IUPAC2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
SMILESCOc1ccc(C(O)C(O)CCCl)c(C(N)=O)c1
InChIInChI=1S/C12H16ClNO4/c1-18-7-2-3-8(9(6-7)12(14)17)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3,(H2,14,17)
InChIKeyFIIZXYVEGARVLQ-UHFFFAOYSA-N
MW273.72 g/mol
LogP0.82
Rot. Bonds6

About 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide

2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide (PubChem CID 171894472) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
PubChem CID171894472
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
SMILESCOc1ccc(C(O)C(O)CCCl)c(C(N)=O)c1
InChIInChI=1S/C12H16ClNO4/c1-18-7-2-3-8(9(6-7)12(14)17)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3,(H2,14,17)
InChIKeyFIIZXYVEGARVLQ-UHFFFAOYSA-N
XLogP0.82
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
CID 171899846
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
ethyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-3,4-dihydroxybutanoate
CID 171898282
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
N-[4-(2-amino-4-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883166
4-chloro-1-(2,6-dimethoxy-3-pyridinyl)butane-1,2-diol
CID 171894271

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide?
The IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide (CID 171894472) is 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide.
What is the SMILES notation for 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide?
The canonical SMILES for 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide is COc1ccc(C(O)C(O)CCCl)c(C(N)=O)c1.
What is the InChIKey of 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide?
The InChIKey is FIIZXYVEGARVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-18-7-2-3-8(9(6-7)12(14)17)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3,(H2,14,17).
What are the key properties of 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide?
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide has a molecular weight of 273.72 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide is sourced from PubChem (CID 171894472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).