bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate

C30H20N2O8 — CID 67930889

IUPACbis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(/C=C(\C#N)C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C30H20N2O8/c1-37-27(33)23(17-31)15-19-3-11-25(12-4-19)39-29(35)21-7-9-22(10-8-21)30(36)40-26-13-5-20(6-14-26)16-24(18-32)28(34)38-2/h3-16H,1-2H3/b23-15+,24-16+
InChIKeyRLMNTMPLCIUJNW-DFEHQXHXSA-N
MW536.50 g/mol
LogP4.28
Rot. Bonds8

About bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate

bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 67930889) has the molecular formula C30H20N2O8 and a molecular weight of 536.50 g/mol. Its IUPAC name is bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
PubChem CID67930889
Molecular FormulaC30H20N2O8
Molecular Weight536.50 g/mol
Exact Mass536.12
IUPAC Namebis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(/C=C(\C#N)C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C30H20N2O8/c1-37-27(33)23(17-31)15-19-3-11-25(12-4-19)39-29(35)21-7-9-22(10-8-21)30(36)40-26-13-5-20(6-14-26)16-24(18-32)28(34)38-2/h3-16H,1-2H3/b23-15+,24-16+
InChIKeyRLMNTMPLCIUJNW-DFEHQXHXSA-N
XLogP4.28
TPSA152.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 59920539
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19211149

Frequently Asked Questions

What is the IUPAC name of bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate (CID 67930889) is bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate is COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(/C=C(\C#N)C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is RLMNTMPLCIUJNW-DFEHQXHXSA-N. The full InChI is InChI=1S/C30H20N2O8/c1-37-27(33)23(17-31)15-19-3-11-25(12-4-19)39-29(35)21-7-9-22(10-8-21)30(36)40-26-13-5-20(6-14-26)16-24(18-32)28(34)38-2/h3-16H,1-2H3/b23-15+,24-16+.
What are the key properties of bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate?
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 536.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 67930889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).