dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate

C32H26O6 — CID 67767877

IUPACdimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(/C=C(\Cc2ccccc2)C(=O)c2ccc(Oc3ccccc3)cc2)cc1C(=O)OC
InChIInChI=1S/C32H26O6/c1-36-31(34)28-18-13-23(21-29(28)32(35)37-2)20-25(19-22-9-5-3-6-10-22)30(33)24-14-16-27(17-15-24)38-26-11-7-4-8-12-26/h3-18,20-21H,19H2,1-2H3/b25-20+
InChIKeyBQTNNCOYYSMFOR-LKUDQCMESA-N
MW506.55 g/mol
LogP6.56
Rot. Bonds9

About dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate

dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate (PubChem CID 67767877) has the molecular formula C32H26O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate
PubChem CID67767877
Molecular FormulaC32H26O6
Molecular Weight506.55 g/mol
Exact Mass506.17
IUPAC Namedimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(/C=C(\Cc2ccccc2)C(=O)c2ccc(Oc3ccccc3)cc2)cc1C(=O)OC
InChIInChI=1S/C32H26O6/c1-36-31(34)28-18-13-23(21-29(28)32(35)37-2)20-25(19-22-9-5-3-6-10-22)30(33)24-14-16-27(17-15-24)38-26-11-7-4-8-12-26/h3-18,20-21H,19H2,1-2H3/b25-20+
InChIKeyBQTNNCOYYSMFOR-LKUDQCMESA-N
XLogP6.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-[(E)-2-benzyl-3-hydroxy-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate
CID 67768012
4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid
CID 67767796
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
CID 67768066
dimethyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 17296753
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164
methyl 2-ethenyl-4-phenoxybenzoate
CID 154641334
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate (CID 67767877) is dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate is COC(=O)c1ccc(/C=C(\Cc2ccccc2)C(=O)c2ccc(Oc3ccccc3)cc2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate?
The InChIKey is BQTNNCOYYSMFOR-LKUDQCMESA-N. The full InChI is InChI=1S/C32H26O6/c1-36-31(34)28-18-13-23(21-29(28)32(35)37-2)20-25(19-22-9-5-3-6-10-22)30(33)24-14-16-27(17-15-24)38-26-11-7-4-8-12-26/h3-18,20-21H,19H2,1-2H3/b25-20+.
What are the key properties of dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate?
dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate has a molecular weight of 506.55 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(E)-2-benzyl-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 67767877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).