(4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene

C17H19ClN2O2 — CID 70522496

IUPAC(4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.OCc1ccc(Cl)c(-c2ncccn2)c1
InChIInChI=1S/C11H9ClN2O.C6H10O/c12-10-3-2-8(7-15)6-9(10)11-13-4-1-5-14-11;1-3-5-7-6-4-2/h1-6,15H,7H2;3-4H,1-2,5-6H2
InChIKeyUCUYGVZZNCOBMM-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.66
Rot. Bonds6

About (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene

(4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene (PubChem CID 70522496) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Name(4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene
PubChem CID70522496
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name(4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.OCc1ccc(Cl)c(-c2ncccn2)c1
InChIInChI=1S/C11H9ClN2O.C6H10O/c12-10-3-2-8(7-15)6-9(10)11-13-4-1-5-14-11;1-3-5-7-6-4-2/h1-6,15H,7H2;3-4H,1-2,5-6H2
InChIKeyUCUYGVZZNCOBMM-UHFFFAOYSA-N
XLogP3.66
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
The IUPAC name of (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene (CID 70522496) is (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.OCc1ccc(Cl)c(-c2ncccn2)c1.
What is the InChIKey of (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
The InChIKey is UCUYGVZZNCOBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O.C6H10O/c12-10-3-2-8(7-15)6-9(10)11-13-4-1-5-14-11;1-3-5-7-6-4-2/h1-6,15H,7H2;3-4H,1-2,5-6H2.
What are the key properties of (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
(4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene has a molecular weight of 318.80 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 70522496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).