(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol

C12H13ClO3 — CID 104665943

IUPAC(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
SMILESC#CCCOc1c(CO)cc(Cl)cc1OC
InChIInChI=1S/C12H13ClO3/c1-3-4-5-16-12-9(8-14)6-10(13)7-11(12)15-2/h1,6-7,14H,4-5,8H2,2H3
InChIKeyJLRCBZNQHWXJST-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.24
Rot. Bonds5

About (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol

(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol (PubChem CID 104665943) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol.

Molecular Properties

Compound Name(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
PubChem CID104665943
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
SMILESC#CCCOc1c(CO)cc(Cl)cc1OC
InChIInChI=1S/C12H13ClO3/c1-3-4-5-16-12-9(8-14)6-10(13)7-11(12)15-2/h1,6-7,14H,4-5,8H2,2H3
InChIKeyJLRCBZNQHWXJST-UHFFFAOYSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]ethanol
CID 104666066
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
CID 113438836
[5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methanol
CID 104666078
N-[(5-chloro-3-methoxy-2-pent-4-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104665073
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
[5-chloro-2-[(2,5-dichlorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 104665993
N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
CID 94074189
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
2-but-3-ynoxy-5-chloro-1,3-dimethylbenzene
CID 63656035
[5-chloro-3-methoxy-2-(1-methoxypropan-2-yloxy)phenyl]methanol
CID 113438824

Frequently Asked Questions

What is the IUPAC name of (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol?
The IUPAC name of (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol (CID 104665943) is (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol.
What is the SMILES notation for (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol?
The canonical SMILES for (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol is C#CCCOc1c(CO)cc(Cl)cc1OC.
What is the InChIKey of (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol?
The InChIKey is JLRCBZNQHWXJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-4-5-16-12-9(8-14)6-10(13)7-11(12)15-2/h1,6-7,14H,4-5,8H2,2H3.
What are the key properties of (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol?
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol has a molecular weight of 240.69 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol is sourced from PubChem (CID 104665943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).