methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate

C24H19ClO4 — CID 166447995

IUPACmethyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate
SMILESCOC(=O)/C(=C/c1ccccc1)c1c(Cl)cccc1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H19ClO4/c1-28-23(26)18-13-11-17(12-14-18)19-9-6-10-21(25)22(19)20(24(27)29-2)15-16-7-4-3-5-8-16/h3-15H,1-2H3/b20-15+
InChIKeyCIXRWPSXIUWSHW-HMMYKYKNSA-N
MW406.87 g/mol
LogP5.51
Rot. Bonds5

About methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate

methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate (PubChem CID 166447995) has the molecular formula C24H19ClO4 and a molecular weight of 406.87 g/mol. Its IUPAC name is methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate
PubChem CID166447995
Molecular FormulaC24H19ClO4
Molecular Weight406.87 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate
SMILESCOC(=O)/C(=C/c1ccccc1)c1c(Cl)cccc1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H19ClO4/c1-28-23(26)18-13-11-17(12-14-18)19-9-6-10-21(25)22(19)20(24(27)29-2)15-16-7-4-3-5-8-16/h3-15H,1-2H3/b20-15+
InChIKeyCIXRWPSXIUWSHW-HMMYKYKNSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(4-chlorophenyl)benzoate
CID 1394484
Bms641
CID 22737393
4-[1-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9799442
Diethyl-p-terphenyl-p,p''-carboxylate
CID 12383728
Dimethyl 2-chloroterephthalate
CID 87740
Methyl 3-Chloro-4-methylbenzoate
CID 2801405
Benzoic acid, 2-chloro-4-methyl-, ethyl ester
CID 14459377
methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
CID 44570943
4-[(E)-2-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
CID 12112298
1,1'-Biphenyl-4-carboxylic acid, 2'-chloro-, ethyl ester
CID 3068856
1,1'-Biphenyl-4-carboxylic acid, 2'-chloro-, 1-methylethyl ester
CID 3068857
Methyl 4'-chloro(1,1'-biphenyl)-4-carboxylate
CID 737630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate?
The IUPAC name of methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate (CID 166447995) is methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate is COC(=O)/C(=C/c1ccccc1)c1c(Cl)cccc1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate?
The InChIKey is CIXRWPSXIUWSHW-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H19ClO4/c1-28-23(26)18-13-11-17(12-14-18)19-9-6-10-21(25)22(19)20(24(27)29-2)15-16-7-4-3-5-8-16/h3-15H,1-2H3/b20-15+.
What are the key properties of methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate?
methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate has a molecular weight of 406.87 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-2-[(E)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]phenyl]benzoate is sourced from PubChem (CID 166447995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).