2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one

C18H19ClO2 — CID 82051531

IUPAC2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)ccc1OCCc1ccccc1
InChIInChI=1S/C18H19ClO2/c1-13-12-16(18(20)14(2)19)8-9-17(13)21-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3
InChIKeySVAGZORMJNYDLH-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.43
Rot. Bonds6

About 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one

2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one (PubChem CID 82051531) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one
PubChem CID82051531
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)ccc1OCCc1ccccc1
InChIInChI=1S/C18H19ClO2/c1-13-12-16(18(20)14(2)19)8-9-17(13)21-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3
InChIKeySVAGZORMJNYDLH-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
CID 82064270
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 62702591
2-chloro-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130779168
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one (CID 82051531) is 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one is Cc1cc(C(=O)C(C)Cl)ccc1OCCc1ccccc1.
What is the InChIKey of 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one?
The InChIKey is SVAGZORMJNYDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-13-12-16(18(20)14(2)19)8-9-17(13)21-11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one?
2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one has a molecular weight of 302.80 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-methyl-4-(2-phenylethoxy)phenyl]propan-1-one is sourced from PubChem (CID 82051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).