(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione

C35H50N2O6 — CID 71763545

IUPAC(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
SMILESCCN(CC)CCOc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OCCN(CC)CC)c(OC)c2)cc1OC
InChIInChI=1S/C35H50N2O6/c1-9-36(10-2)21-23-42-29-17-13-27(25-31(29)40-7)15-19-33(38)35(5,6)34(39)20-16-28-14-18-30(32(26-28)41-8)43-24-22-37(11-3)12-4/h13-20,25-26H,9-12,21-24H2,1-8H3/b19-15+,20-16+
InChIKeyIEYSEGFXNDJAAB-MXWIWYRXSA-N
MW594.79 g/mol
LogP6.04
Rot. Bonds20

About (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione (PubChem CID 71763545) has the molecular formula C35H50N2O6 and a molecular weight of 594.79 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
PubChem CID71763545
Molecular FormulaC35H50N2O6
Molecular Weight594.79 g/mol
Exact Mass594.37
IUPAC Name(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
SMILESCCN(CC)CCOc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OCCN(CC)CC)c(OC)c2)cc1OC
InChIInChI=1S/C35H50N2O6/c1-9-36(10-2)21-23-42-29-17-13-27(25-31(29)40-7)15-19-33(38)35(5,6)34(39)20-16-28-14-18-30(32(26-28)41-8)43-24-22-37(11-3)12-4/h13-20,25-26H,9-12,21-24H2,1-8H3/b19-15+,20-16+
InChIKeyIEYSEGFXNDJAAB-MXWIWYRXSA-N
XLogP6.04
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione
CID 71764533
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
1-[4-(henicosa-3,6,9,12,15,18-hexaenoxymethoxy)-3-methoxyphenyl]-4,4-dimethylpent-1-en-3-one
CID 123292314
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 177487724
3-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 68883280
(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 170877086
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione (CID 71763545) is (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione is CCN(CC)CCOc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OCCN(CC)CC)c(OC)c2)cc1OC.
What is the InChIKey of (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
The InChIKey is IEYSEGFXNDJAAB-MXWIWYRXSA-N. The full InChI is InChI=1S/C35H50N2O6/c1-9-36(10-2)21-23-42-29-17-13-27(25-31(29)40-7)15-19-33(38)35(5,6)34(39)20-16-28-14-18-30(32(26-28)41-8)43-24-22-37(11-3)12-4/h13-20,25-26H,9-12,21-24H2,1-8H3/b19-15+,20-16+.
What are the key properties of (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione has a molecular weight of 594.79 g/mol, XLogP of 6.04, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 71763545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).