(1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione

C49H62N2O6 — CID 71764533

IUPAC(1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione
SMILESCCN(CC)CCCOc1ccc(/C=C/C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)/C=C/c2ccc(OCCCN(CC)CC)c(OC)c2)cc1OC
InChIInChI=1S/C49H62N2O6/c1-7-50(8-2)31-17-33-56-43-27-23-39(35-45(43)54-5)25-29-47(52)49(37-41-19-13-11-14-20-41,38-42-21-15-12-16-22-42)48(53)30-26-40-24-28-44(46(36-40)55-6)57-34-18-32-51(9-3)10-4/h11-16,19-30,35-36H,7-10,17-18,31-34,37-38H2,1-6H3/b29-25+,30-26+
InChIKeyTYRBTBPDXANQNE-XDHTVYJESA-N
MW775.04 g/mol
LogP9.26
Rot. Bonds26

About (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione (PubChem CID 71764533) has the molecular formula C49H62N2O6 and a molecular weight of 775.04 g/mol. Its IUPAC name is (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione
PubChem CID71764533
Molecular FormulaC49H62N2O6
Molecular Weight775.04 g/mol
Exact Mass774.46
IUPAC Name(1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione
SMILESCCN(CC)CCCOc1ccc(/C=C/C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)/C=C/c2ccc(OCCCN(CC)CC)c(OC)c2)cc1OC
InChIInChI=1S/C49H62N2O6/c1-7-50(8-2)31-17-33-56-43-27-23-39(35-45(43)54-5)25-29-47(52)49(37-41-19-13-11-14-20-41,38-42-21-15-12-16-22-42)48(53)30-26-40-24-28-44(46(36-40)55-6)57-34-18-32-51(9-3)10-4/h11-16,19-30,35-36H,7-10,17-18,31-34,37-38H2,1-6H3/b29-25+,30-26+
InChIKeyTYRBTBPDXANQNE-XDHTVYJESA-N
XLogP9.26
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.04
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 71764534
(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763545
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-2-phenylpropanoic acid
CID 22682030
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione (CID 71764533) is (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione is CCN(CC)CCCOc1ccc(/C=C/C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)/C=C/c2ccc(OCCCN(CC)CC)c(OC)c2)cc1OC.
What is the InChIKey of (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is TYRBTBPDXANQNE-XDHTVYJESA-N. The full InChI is InChI=1S/C49H62N2O6/c1-7-50(8-2)31-17-33-56-43-27-23-39(35-45(43)54-5)25-29-47(52)49(37-41-19-13-11-14-20-41,38-42-21-15-12-16-22-42)48(53)30-26-40-24-28-44(46(36-40)55-6)57-34-18-32-51(9-3)10-4/h11-16,19-30,35-36H,7-10,17-18,31-34,37-38H2,1-6H3/b29-25+,30-26+.
What are the key properties of (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 775.04 g/mol, XLogP of 9.26, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4,4-dibenzyl-1,7-bis[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 71764533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).