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

C25H26N2O4 — CID 142737144

IUPACbenzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOc1cc(N(C)C)cc(OC)c1/C=C/C=C/C=C(\C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C25H26N2O4/c1-27(2)21-15-23(29-3)22(24(16-21)30-4)14-10-6-9-13-20(17-26)25(28)31-18-19-11-7-5-8-12-19/h5-16H,18H2,1-4H3/b9-6+,14-10+,20-13+
InChIKeyGJPVNBCNGDHGTD-FQFUSILKSA-N
MW418.49 g/mol
LogP4.53
Rot. Bonds9

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

benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (PubChem CID 142737144) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Namebenzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
PubChem CID142737144
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namebenzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOc1cc(N(C)C)cc(OC)c1/C=C/C=C/C=C(\C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C25H26N2O4/c1-27(2)21-15-23(29-3)22(24(16-21)30-4)14-10-6-9-13-20(17-26)25(28)31-18-19-11-7-5-8-12-19/h5-16H,18H2,1-4H3/b9-6+,14-10+,20-13+
InChIKeyGJPVNBCNGDHGTD-FQFUSILKSA-N
XLogP4.53
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737143
(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
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
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
benzyl (Z)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 6275024
benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate
CID 21231247
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate
CID 58814463
benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
CID 6532384

Frequently Asked Questions

What is the IUPAC name of benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The IUPAC name of benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (CID 142737144) is benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.
What is the SMILES notation for benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The canonical SMILES for benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is COc1cc(N(C)C)cc(OC)c1/C=C/C=C/C=C(\C#N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The InChIKey is GJPVNBCNGDHGTD-FQFUSILKSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-27(2)21-15-23(29-3)22(24(16-21)30-4)14-10-6-9-13-20(17-26)25(28)31-18-19-11-7-5-8-12-19/h5-16H,18H2,1-4H3/b9-6+,14-10+,20-13+.
What are the key properties of benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate has a molecular weight of 418.49 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is sourced from PubChem (CID 142737144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).