methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate

C36H28N2O6 — CID 154121763

IUPACmethyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
SMILESCOC(=O)C(C#N)=C(c1ccccc1)c1ccc(OCCOc2ccc(C(=C(C#N)C(=O)OC)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H28N2O6/c1-41-35(39)31(23-37)33(25-9-5-3-6-10-25)27-13-17-29(18-14-27)43-21-22-44-30-19-15-28(16-20-30)34(26-11-7-4-8-12-26)32(24-38)36(40)42-2/h3-20H,21-22H2,1-2H3
InChIKeyBXSQRCPSLKYVLR-UHFFFAOYSA-N
MW584.63 g/mol
LogP6.14
Rot. Bonds11

About methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate

methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate (PubChem CID 154121763) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
PubChem CID154121763
Molecular FormulaC36H28N2O6
Molecular Weight584.63 g/mol
Exact Mass584.19
IUPAC Namemethyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
SMILESCOC(=O)C(C#N)=C(c1ccccc1)c1ccc(OCCOc2ccc(C(=C(C#N)C(=O)OC)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H28N2O6/c1-41-35(39)31(23-37)33(25-9-5-3-6-10-25)27-13-17-29(18-14-27)43-21-22-44-30-19-15-28(16-20-30)34(26-11-7-4-8-12-26)32(24-38)36(40)42-2/h3-20H,21-22H2,1-2H3
InChIKeyBXSQRCPSLKYVLR-UHFFFAOYSA-N
XLogP6.14
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate with MolForge

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Related Compounds

(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 23110356
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
CID 155757367
methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
CID 102408903
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate (CID 154121763) is methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate is COC(=O)C(C#N)=C(c1ccccc1)c1ccc(OCCOc2ccc(C(=C(C#N)C(=O)OC)c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate?
The InChIKey is BXSQRCPSLKYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-41-35(39)31(23-37)33(25-9-5-3-6-10-25)27-13-17-29(18-14-27)43-21-22-44-30-19-15-28(16-20-30)34(26-11-7-4-8-12-26)32(24-38)36(40)42-2/h3-20H,21-22H2,1-2H3.
What are the key properties of methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate?
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate has a molecular weight of 584.63 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 154121763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).