methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C26H25ClO5 — CID 87898699

IUPACmethyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\COc2ccc(Cl)c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H25ClO5/c1-26(2,3)32-25(29)19(15-17-9-11-18(12-10-17)24(28)30-4)16-31-23-14-13-22(27)20-7-5-6-8-21(20)23/h5-15H,16H2,1-4H3/b19-15+
InChIKeyRDCGDOIOVFHCDU-XDJHFCHBSA-N
MW452.93 g/mol
LogP6.08
Rot. Bonds6

About methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 87898699) has the molecular formula C26H25ClO5 and a molecular weight of 452.93 g/mol. Its IUPAC name is methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
PubChem CID87898699
Molecular FormulaC26H25ClO5
Molecular Weight452.93 g/mol
Exact Mass452.14
IUPAC Namemethyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\COc2ccc(Cl)c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H25ClO5/c1-26(2,3)32-25(29)19(15-17-9-11-18(12-10-17)24(28)30-4)16-31-23-14-13-22(27)20-7-5-6-8-21(20)23/h5-15H,16H2,1-4H3/b19-15+
InChIKeyRDCGDOIOVFHCDU-XDJHFCHBSA-N
XLogP6.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 87898699) is methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\COc2ccc(Cl)c3ccccc23)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is RDCGDOIOVFHCDU-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H25ClO5/c1-26(2,3)32-25(29)19(15-17-9-11-18(12-10-17)24(28)30-4)16-31-23-14-13-22(27)20-7-5-6-8-21(20)23/h5-15H,16H2,1-4H3/b19-15+.
What are the key properties of methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 452.93 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 87898699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).