1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol

C14H21ClO4 — CID 107263397

IUPAC1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(CO)cc1Cl
InChIInChI=1S/C14H21ClO4/c1-2-3-6-18-9-12(17)10-19-14-5-4-11(8-16)7-13(14)15/h4-5,7,12,16-17H,2-3,6,8-10H2,1H3
InChIKeyPXGHFLRQXSWJEP-UHFFFAOYSA-N
MW288.77 g/mol
LogP2.39
Rot. Bonds9

About 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol

1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol (PubChem CID 107263397) has the molecular formula C14H21ClO4 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol
PubChem CID107263397
Molecular FormulaC14H21ClO4
Molecular Weight288.77 g/mol
Exact Mass288.11
IUPAC Name1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(CO)cc1Cl
InChIInChI=1S/C14H21ClO4/c1-2-3-6-18-9-12(17)10-19-14-5-4-11(8-16)7-13(14)15/h4-5,7,12,16-17H,2-3,6,8-10H2,1H3
InChIKeyPXGHFLRQXSWJEP-UHFFFAOYSA-N
XLogP2.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-(hydroxymethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991077
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988
1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
CID 107262319
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
[3-chloro-4-(2-propoxyphenoxy)phenyl]methanol
CID 81151158
[3-chloro-4-(2-ethoxyethoxy)phenyl]methanol
CID 55031367
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
[3-chloro-4-(4-methoxybutoxy)phenyl]methanol
CID 115777024
1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
CID 107263386
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
CID 107263393
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
CID 65098173

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol (CID 107263397) is 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol is CCCCOCC(O)COc1ccc(CO)cc1Cl.
What is the InChIKey of 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol?
The InChIKey is PXGHFLRQXSWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4/c1-2-3-6-18-9-12(17)10-19-14-5-4-11(8-16)7-13(14)15/h4-5,7,12,16-17H,2-3,6,8-10H2,1H3.
What are the key properties of 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol?
1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol has a molecular weight of 288.77 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 107263397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).