(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione

C26H29NO6 — CID 25003728

IUPAC(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)C(=CN(C)C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H29NO6/c1-27(2)17-20(21(28)11-7-18-9-13-23(30-3)25(15-18)32-5)22(29)12-8-19-10-14-24(31-4)26(16-19)33-6/h7-17H,1-6H3/b11-7+,12-8+
InChIKeyWSCCLMHUCNHPSB-MKICQXMISA-N
MW451.52 g/mol
LogP4.03
Rot. Bonds11

About (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione (PubChem CID 25003728) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione
PubChem CID25003728
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)C(=CN(C)C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H29NO6/c1-27(2)17-20(21(28)11-7-18-9-13-23(30-3)25(15-18)32-5)22(29)12-8-19-10-14-24(31-4)26(16-19)33-6/h7-17H,1-6H3/b11-7+,12-8+
InChIKeyWSCCLMHUCNHPSB-MKICQXMISA-N
XLogP4.03
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
CID 173491545
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
CID 175894830
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione (CID 25003728) is (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)C(=CN(C)C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione?
The InChIKey is WSCCLMHUCNHPSB-MKICQXMISA-N. The full InChI is InChI=1S/C26H29NO6/c1-27(2)17-20(21(28)11-7-18-9-13-23(30-3)25(15-18)32-5)22(29)12-8-19-10-14-24(31-4)26(16-19)33-6/h7-17H,1-6H3/b11-7+,12-8+.
What are the key properties of (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione has a molecular weight of 451.52 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 25003728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).