(E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one

C40H64N4O4 — CID 164940286

IUPAC(E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1c(OCCCCN(C)CCCN(C)C)ccc(C(=O)/C=C/c2ccc(OCCCCN(C)CCCN(C)C)cc2)c1O
InChIInChI=1S/C40H64N4O4/c1-33(2)15-21-37-39(48-32-12-10-28-44(8)30-14-26-42(5)6)24-22-36(40(37)46)38(45)23-18-34-16-19-35(20-17-34)47-31-11-9-27-43(7)29-13-25-41(3)4/h15-20,22-24,46H,9-14,21,25-32H2,1-8H3/b23-18+
InChIKeyRZJZJQKZVRCCOG-PTGBLXJZSA-N
MW664.98 g/mol
LogP6.88
Rot. Bonds25

About (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one

(E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one (PubChem CID 164940286) has the molecular formula C40H64N4O4 and a molecular weight of 664.98 g/mol. Its IUPAC name is (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one
PubChem CID164940286
Molecular FormulaC40H64N4O4
Molecular Weight664.98 g/mol
Exact Mass664.49
IUPAC Name(E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1c(OCCCCN(C)CCCN(C)C)ccc(C(=O)/C=C/c2ccc(OCCCCN(C)CCCN(C)C)cc2)c1O
InChIInChI=1S/C40H64N4O4/c1-33(2)15-21-37-39(48-32-12-10-28-44(8)30-14-26-42(5)6)24-22-36(40(37)46)38(45)23-18-34-16-19-35(20-17-34)47-31-11-9-27-43(7)29-13-25-41(3)4/h15-20,22-24,46H,9-14,21,25-32H2,1-8H3/b23-18+
InChIKeyRZJZJQKZVRCCOG-PTGBLXJZSA-N
XLogP6.88
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(E)-3-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[5-(trimethylazaniumyl)pentoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]pentyl-trimethylazanium
CID 155725208
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 164940293
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 162986936
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
[4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate
CID 102395038
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
(2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methylhexa-2,4-dien-1-one
CID 23110639

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one (CID 164940286) is (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one is CC(C)=CCc1c(OCCCCN(C)CCCN(C)C)ccc(C(=O)/C=C/c2ccc(OCCCCN(C)CCCN(C)C)cc2)c1O.
What is the InChIKey of (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one?
The InChIKey is RZJZJQKZVRCCOG-PTGBLXJZSA-N. The full InChI is InChI=1S/C40H64N4O4/c1-33(2)15-21-37-39(48-32-12-10-28-44(8)30-14-26-42(5)6)24-22-36(40(37)46)38(45)23-18-34-16-19-35(20-17-34)47-31-11-9-27-43(7)29-13-25-41(3)4/h15-20,22-24,46H,9-14,21,25-32H2,1-8H3/b23-18+.
What are the key properties of (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one?
(E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one has a molecular weight of 664.98 g/mol, XLogP of 6.88, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-[4-[3-(dimethylamino)propyl-methylamino]butoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 164940286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).