(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate

C26H28N2O5 — CID 142737143

IUPAC(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOc1ccc(COC(=O)/C(C#N)=C/C=C/C=C/c2c(OC)cc(N(C)C)cc2OC)cc1
InChIInChI=1S/C26H28N2O5/c1-28(2)21-15-24(31-4)23(25(16-21)32-5)10-8-6-7-9-20(17-27)26(29)33-18-19-11-13-22(30-3)14-12-19/h6-16H,18H2,1-5H3/b7-6+,10-8+,20-9+
InChIKeyFJJABOGEEQYTLQ-IHCXWTCMSA-N
MW448.52 g/mol
LogP4.54
Rot. Bonds10

About (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate

(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (PubChem CID 142737143) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
PubChem CID142737143
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOc1ccc(COC(=O)/C(C#N)=C/C=C/C=C/c2c(OC)cc(N(C)C)cc2OC)cc1
InChIInChI=1S/C26H28N2O5/c1-28(2)21-15-24(31-4)23(25(16-21)32-5)10-8-6-7-9-20(17-27)26(29)33-18-19-11-13-22(30-3)14-12-19/h6-16H,18H2,1-5H3/b7-6+,10-8+,20-9+
InChIKeyFJJABOGEEQYTLQ-IHCXWTCMSA-N
XLogP4.54
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737144
(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737142
methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737135
2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile
CID 142742563
(4-fluorophenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506235
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2458433
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The IUPAC name of (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (CID 142737143) is (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is COc1ccc(COC(=O)/C(C#N)=C/C=C/C=C/c2c(OC)cc(N(C)C)cc2OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The InChIKey is FJJABOGEEQYTLQ-IHCXWTCMSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-28(2)21-15-24(31-4)23(25(16-21)32-5)10-8-6-7-9-20(17-27)26(29)33-18-19-11-13-22(30-3)14-12-19/h6-16H,18H2,1-5H3/b7-6+,10-8+,20-9+.
What are the key properties of (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate has a molecular weight of 448.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is sourced from PubChem (CID 142737143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).