1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one

C27H33NO5 — CID 123769357

IUPAC1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCCN(CC)C(C=Cc1ccc(OC)c(OC)c1)=CC(=O)C=Cc1ccc(CO)c(CO)c1
InChIInChI=1S/C27H33NO5/c1-5-28(6-2)24(12-8-21-10-14-26(32-3)27(16-21)33-4)17-25(31)13-9-20-7-11-22(18-29)23(15-20)19-30/h7-17,29-30H,5-6,18-19H2,1-4H3
InChIKeyDZODCJAWJOSJPN-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.21
Rot. Bonds12

About 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one

1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 123769357) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID123769357
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCCN(CC)C(C=Cc1ccc(OC)c(OC)c1)=CC(=O)C=Cc1ccc(CO)c(CO)c1
InChIInChI=1S/C27H33NO5/c1-5-28(6-2)24(12-8-21-10-14-26(32-3)27(16-21)33-4)17-25(31)13-9-20-7-11-22(18-29)23(15-20)19-30/h7-17,29-30H,5-6,18-19H2,1-4H3
InChIKeyDZODCJAWJOSJPN-UHFFFAOYSA-N
XLogP4.21
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,3E,8E,10E)-1-[3,4-bis(hydroxymethyl)phenyl]-11-(3,4-dimethoxyphenyl)undeca-1,3,8,10-tetraene-5,7-dione
CID 123678720
(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123338406
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-(propylamino)hepta-1,4,6-trien-3-one
CID 25002668
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(3-methoxy-4-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[3-hydroxy-4-(hydroxymethyl)phenyl]-7-(3-hydroxy-4-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 161215942
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate
CID 159583877

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one (CID 123769357) is 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one is CCN(CC)C(C=Cc1ccc(OC)c(OC)c1)=CC(=O)C=Cc1ccc(CO)c(CO)c1.
What is the InChIKey of 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is DZODCJAWJOSJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-5-28(6-2)24(12-8-21-10-14-26(32-3)27(16-21)33-4)17-25(31)13-9-20-7-11-22(18-29)23(15-20)19-30/h7-17,29-30H,5-6,18-19H2,1-4H3.
What are the key properties of 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one?
1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 451.56 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 123769357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).