1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone

C17H17ClO2 — CID 63533562

IUPAC1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H17ClO2/c1-11(2)13-4-7-15(8-5-13)20-17-9-6-14(12(3)19)10-16(17)18/h4-11H,1-3H3
InChIKeyCDOICEKCNPZEAA-UHFFFAOYSA-N
MW288.77 g/mol
LogP5.46
Rot. Bonds4

About 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone

1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone (PubChem CID 63533562) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
PubChem CID63533562
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H17ClO2/c1-11(2)13-4-7-15(8-5-13)20-17-9-6-14(12(3)19)10-16(17)18/h4-11H,1-3H3
InChIKeyCDOICEKCNPZEAA-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.77
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 28524219
3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
CID 63087240
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
4-[2-chloro-4-(1-hydroxyethyl)phenoxy]benzamide
CID 62911692
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
1-(3-chloro-4-pyridin-3-yloxyphenyl)ethanone
CID 55130531
bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
CID 139784246
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]ethanone
CID 55222650
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone (CID 63533562) is 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone?
The InChIKey is CDOICEKCNPZEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-11(2)13-4-7-15(8-5-13)20-17-9-6-14(12(3)19)10-16(17)18/h4-11H,1-3H3.
What are the key properties of 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone?
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone has a molecular weight of 288.77 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone is sourced from PubChem (CID 63533562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).