methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate

C17H15ClO3 — CID 142588747

IUPACmethyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(Oc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H15ClO3/c1-11-10-15(21-14-6-4-13(18)5-7-14)8-9-16(11)12(2)17(19)20-3/h4-10H,2H2,1,3H3
InChIKeyKJKQXRNURDUTEB-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.63
Rot. Bonds4

About methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate

methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate (PubChem CID 142588747) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate
PubChem CID142588747
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(Oc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H15ClO3/c1-11-10-15(21-14-6-4-13(18)5-7-14)8-9-16(11)12(2)17(19)20-3/h4-10H,2H2,1,3H3
InChIKeyKJKQXRNURDUTEB-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
methyl 2-(2,4-dimethoxyphenyl)prop-2-enoate
CID 116843206
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221727
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
CID 178095964
methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
CID 116843208
3,5-dichloroaniline;2-methyl-4-phenoxybenzamide
CID 174930679
4-chloro-2-methyl-N'-(4-pyridin-4-yloxybenzoyl)benzohydrazide
CID 11451854
4-(4-bromophenoxy)-2-methyl-1-prop-1-en-2-ylbenzene
CID 134396698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate (CID 142588747) is methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate is C=C(C(=O)OC)c1ccc(Oc2ccc(Cl)cc2)cc1C.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate?
The InChIKey is KJKQXRNURDUTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-11-10-15(21-14-6-4-13(18)5-7-14)8-9-16(11)12(2)17(19)20-3/h4-10H,2H2,1,3H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate?
methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate has a molecular weight of 302.76 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenoxy)-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 142588747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).