(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate

C36H32N2O7 — CID 161071056

IUPAC(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\c1ccccc1)c1ccc(OC)cc1.COC(=O)CC#N.COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15NO3.C14H12O2.C4H5NO2/c1-21-15-10-8-14(9-11-15)17(13-6-4-3-5-7-13)16(12-19)18(20)22-2;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;1-7-4(6)2-3-5/h3-11H,1-2H3;2-10H,1H3;2H2,1H3/b17-16+;;
InChIKeyUEQVAVZUPYRHLB-WXIBIURSSA-N
MW604.66 g/mol
LogP6.19
Rot. Bonds8

About (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate

(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate (PubChem CID 161071056) has the molecular formula C36H32N2O7 and a molecular weight of 604.66 g/mol. Its IUPAC name is (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
PubChem CID161071056
Molecular FormulaC36H32N2O7
Molecular Weight604.66 g/mol
Exact Mass604.22
IUPAC Name(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\c1ccccc1)c1ccc(OC)cc1.COC(=O)CC#N.COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15NO3.C14H12O2.C4H5NO2/c1-21-15-10-8-14(9-11-15)17(13-6-4-3-5-7-13)16(12-19)18(20)22-2;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;1-7-4(6)2-3-5/h3-11H,1-2H3;2-10H,1H3;2H2,1H3/b17-16+;;
InChIKeyUEQVAVZUPYRHLB-WXIBIURSSA-N
XLogP6.19
TPSA135.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
[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
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814
3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
CID 19766912
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
1-methoxy-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene;(4-methoxyphenyl)-phenylmethanone;oxolane
CID 161173543
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The IUPAC name of (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate (CID 161071056) is (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate is COC(=O)/C(C#N)=C(\c1ccccc1)c1ccc(OC)cc1.COC(=O)CC#N.COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
The InChIKey is UEQVAVZUPYRHLB-WXIBIURSSA-N. The full InChI is InChI=1S/C18H15NO3.C14H12O2.C4H5NO2/c1-21-15-10-8-14(9-11-15)17(13-6-4-3-5-7-13)16(12-19)18(20)22-2;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;1-7-4(6)2-3-5/h3-11H,1-2H3;2-10H,1H3;2H2,1H3/b17-16+;;.
What are the key properties of (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate?
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate has a molecular weight of 604.66 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 161071056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).