2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol

C22H25ClO3 — CID 143162307

IUPAC2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESC#Cc1ccc(CC(/C=C(\C)C2CC(O)CC(CO)O2)=C(\Cl)C=C)cc1
InChIInChI=1S/C22H25ClO3/c1-4-16-6-8-17(9-7-16)11-18(21(23)5-2)10-15(3)22-13-19(25)12-20(14-24)26-22/h1,5-10,19-20,22,24-25H,2,11-14H2,3H3/b15-10+,21-18-
InChIKeyNAAPBOAFMCFGHA-XYGVBGMQSA-N
MW372.89 g/mol
LogP3.74
Rot. Bonds6

About 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol

2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143162307) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143162307
Molecular FormulaC22H25ClO3
Molecular Weight372.89 g/mol
Exact Mass372.15
IUPAC Name2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESC#Cc1ccc(CC(/C=C(\C)C2CC(O)CC(CO)O2)=C(\Cl)C=C)cc1
InChIInChI=1S/C22H25ClO3/c1-4-16-6-8-17(9-7-16)11-18(21(23)5-2)10-15(3)22-13-19(25)12-20(14-24)26-22/h1,5-10,19-20,22,24-25H,2,11-14H2,3H3/b15-10+,21-18-
InChIKeyNAAPBOAFMCFGHA-XYGVBGMQSA-N
XLogP3.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol (CID 143162307) is 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol is C#Cc1ccc(CC(/C=C(\C)C2CC(O)CC(CO)O2)=C(\Cl)C=C)cc1.
What is the InChIKey of 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is NAAPBOAFMCFGHA-XYGVBGMQSA-N. The full InChI is InChI=1S/C22H25ClO3/c1-4-16-6-8-17(9-7-16)11-18(21(23)5-2)10-15(3)22-13-19(25)12-20(14-24)26-22/h1,5-10,19-20,22,24-25H,2,11-14H2,3H3/b15-10+,21-18-.
What are the key properties of 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 372.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143162307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).