dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate

C19H15ClO6 — CID 8018296

IUPACdimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)/C=C/c2ccccc2Cl)cc(C(=O)OC)c1
InChIInChI=1S/C19H15ClO6/c1-24-18(22)13-9-14(19(23)25-2)11-15(10-13)26-17(21)8-7-12-5-3-4-6-16(12)20/h3-11H,1-2H3/b8-7+
InChIKeyZKRPSTGTGKCDSK-BQYQJAHWSA-N
MW374.78 g/mol
LogP3.53
Rot. Bonds5

About dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate (PubChem CID 8018296) has the molecular formula C19H15ClO6 and a molecular weight of 374.78 g/mol. Its IUPAC name is dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate
PubChem CID8018296
Molecular FormulaC19H15ClO6
Molecular Weight374.78 g/mol
Exact Mass374.06
IUPAC Namedimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)/C=C/c2ccccc2Cl)cc(C(=O)OC)c1
InChIInChI=1S/C19H15ClO6/c1-24-18(22)13-9-14(19(23)25-2)11-15(10-13)26-17(21)8-7-12-5-3-4-6-16(12)20/h3-11H,1-2H3/b8-7+
InChIKeyZKRPSTGTGKCDSK-BQYQJAHWSA-N
XLogP3.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
(4-acetyl-2-methoxyphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19167656
(4-chloro-2-methylphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19172642
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
[4-[3-(2-chlorophenyl)prop-2-enoyl]phenyl] 3-phenylprop-2-enoate
CID 3501825
methyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 2511826
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate (CID 8018296) is dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)/C=C/c2ccccc2Cl)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is ZKRPSTGTGKCDSK-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15ClO6/c1-24-18(22)13-9-14(19(23)25-2)11-15(10-13)26-17(21)8-7-12-5-3-4-6-16(12)20/h3-11H,1-2H3/b8-7+.
What are the key properties of dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 374.78 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 8018296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).