(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione

C49H58N2O6 — CID 71764534

IUPAC(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)/C=C/c2ccc(OCCCN3CCCC3)c(OC)c2)ccc1OCCCN1CCCC1
InChIInChI=1S/C49H58N2O6/c1-54-45-35-39(19-23-43(45)56-33-13-31-50-27-9-10-28-50)21-25-47(52)49(37-41-15-5-3-6-16-41,38-42-17-7-4-8-18-42)48(53)26-22-40-20-24-44(46(36-40)55-2)57-34-14-32-51-29-11-12-30-51/h3-8,15-26,35-36H,9-14,27-34,37-38H2,1-2H3/b25-21+,26-22+
InChIKeyHVGSYWAXNWBJCH-CDTUYSNOSA-N
MW771.01 g/mol
LogP8.77
Rot. Bonds22

About (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 71764534) has the molecular formula C49H58N2O6 and a molecular weight of 771.01 g/mol. Its IUPAC name is (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID71764534
Molecular FormulaC49H58N2O6
Molecular Weight771.01 g/mol
Exact Mass770.43
IUPAC Name(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)/C=C/c2ccc(OCCCN3CCCC3)c(OC)c2)ccc1OCCCN1CCCC1
InChIInChI=1S/C49H58N2O6/c1-54-45-35-39(19-23-43(45)56-33-13-31-50-27-9-10-28-50)21-25-47(52)49(37-41-15-5-3-6-16-41,38-42-17-7-4-8-18-42)48(53)26-22-40-20-24-44(46(36-40)55-2)57-34-14-32-51-29-11-12-30-51/h3-8,15-26,35-36H,9-14,27-34,37-38H2,1-2H3/b25-21+,26-22+
InChIKeyHVGSYWAXNWBJCH-CDTUYSNOSA-N
XLogP8.77
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 58.77
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[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione
CID 71764533
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
CID 2977131
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 52609236
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
1-benzyl-4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]piperazine
CID 2232243
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (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) is (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)/C=C/c2ccc(OCCCN3CCCC3)c(OC)c2)ccc1OCCCN1CCCC1.
What is the InChIKey of (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is HVGSYWAXNWBJCH-CDTUYSNOSA-N. The full InChI is InChI=1S/C49H58N2O6/c1-54-45-35-39(19-23-43(45)56-33-13-31-50-27-9-10-28-50)21-25-47(52)49(37-41-15-5-3-6-16-41,38-42-17-7-4-8-18-42)48(53)26-22-40-20-24-44(46(36-40)55-2)57-34-14-32-51-29-11-12-30-51/h3-8,15-26,35-36H,9-14,27-34,37-38H2,1-2H3/b25-21+,26-22+.
What are the key properties of (1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 771.01 g/mol, XLogP of 8.77, 22 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[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 71764534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).