methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate

C17H15ClO4 — CID 121476697

IUPACmethyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)OCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO4/c1-21-17(20)16(10-19)22-11-12-2-4-13(5-3-12)14-6-8-15(18)9-7-14/h2-10,19H,11H2,1H3/b16-10+
InChIKeyPKXNIBHZLWZHBS-MHWRWJLKSA-N
MW318.76 g/mol
LogP4.10
Rot. Bonds5

About methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate

methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate (PubChem CID 121476697) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate
PubChem CID121476697
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Namemethyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)OCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO4/c1-21-17(20)16(10-19)22-11-12-2-4-13(5-3-12)14-6-8-15(18)9-7-14/h2-10,19H,11H2,1H3/b16-10+
InChIKeyPKXNIBHZLWZHBS-MHWRWJLKSA-N
XLogP4.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-methylpropanoyl chloride
CID 154165073
methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate
CID 137276913
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate (CID 121476697) is methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate is COC(=O)/C(=C\O)OCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate?
The InChIKey is PKXNIBHZLWZHBS-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-21-17(20)16(10-19)22-11-12-2-4-13(5-3-12)14-6-8-15(18)9-7-14/h2-10,19H,11H2,1H3/b16-10+.
What are the key properties of methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate?
methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate has a molecular weight of 318.76 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[4-(4-chlorophenyl)phenyl]methoxy]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 121476697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).