1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone

C21H25ClO5 — CID 154078000

IUPAC1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone
SMILESCCCc1c(OCCCCl)ccc(C(=O)Cc2ccc(OC)c(O)c2)c1O
InChIInChI=1S/C21H25ClO5/c1-3-5-16-19(27-11-4-10-22)9-7-15(21(16)25)17(23)12-14-6-8-20(26-2)18(24)13-14/h6-9,13,24-25H,3-5,10-12H2,1-2H3
InChIKeyTYXZNDSOEDOREV-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.49
Rot. Bonds10

About 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone

1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone (PubChem CID 154078000) has the molecular formula C21H25ClO5 and a molecular weight of 392.88 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone
PubChem CID154078000
Molecular FormulaC21H25ClO5
Molecular Weight392.88 g/mol
Exact Mass392.14
IUPAC Name1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone
SMILESCCCc1c(OCCCCl)ccc(C(=O)Cc2ccc(OC)c(O)c2)c1O
InChIInChI=1S/C21H25ClO5/c1-3-5-16-19(27-11-4-10-22)9-7-15(21(16)25)17(23)12-14-6-8-20(26-2)18(24)13-14/h6-9,13,24-25H,3-5,10-12H2,1-2H3
InChIKeyTYXZNDSOEDOREV-UHFFFAOYSA-N
XLogP4.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone (CID 154078000) is 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone is CCCc1c(OCCCCl)ccc(C(=O)Cc2ccc(OC)c(O)c2)c1O.
What is the InChIKey of 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone?
The InChIKey is TYXZNDSOEDOREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO5/c1-3-5-16-19(27-11-4-10-22)9-7-15(21(16)25)17(23)12-14-6-8-20(26-2)18(24)13-14/h6-9,13,24-25H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone?
1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone has a molecular weight of 392.88 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)-2-hydroxy-3-propylphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethanone is sourced from PubChem (CID 154078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).