(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one

C31H33NO6 — CID 123605284

IUPAC(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)CC(/C=C/c2ccc(CO)c(CO)c2)=N/[C@H](CO)c2ccccc2)cc1OC
InChIInChI=1S/C31H33NO6/c1-37-30-15-11-23(17-31(30)38-2)10-14-28(36)18-27(32-29(21-35)24-6-4-3-5-7-24)13-9-22-8-12-25(19-33)26(16-22)20-34/h3-17,29,33-35H,18-21H2,1-2H3/b13-9+,14-10+,32-27+/t29-/m1/s1
InChIKeyWSRJWBBBGDFXID-ZIZLGQNASA-N
MW515.61 g/mol
LogP4.55
Rot. Bonds13

About (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one

(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one (PubChem CID 123605284) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one
PubChem CID123605284
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)CC(/C=C/c2ccc(CO)c(CO)c2)=N/[C@H](CO)c2ccccc2)cc1OC
InChIInChI=1S/C31H33NO6/c1-37-30-15-11-23(17-31(30)38-2)10-14-28(36)18-27(32-29(21-35)24-6-4-3-5-7-24)13-9-22-8-12-25(19-33)26(16-22)20-34/h3-17,29,33-35H,18-21H2,1-2H3/b13-9+,14-10+,32-27+/t29-/m1/s1
InChIKeyWSRJWBBBGDFXID-ZIZLGQNASA-N
XLogP4.55
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123338406
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 141174702
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 123769357
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(E)-3-(3,4-dimethoxyphenyl)-N-(5-hydroxy-3-phenylpentyl)prop-2-enamide
CID 121112229

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one?
The IUPAC name of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one (CID 123605284) is (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one.
What is the SMILES notation for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one?
The canonical SMILES for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one is COc1ccc(/C=C/C(=O)CC(/C=C/c2ccc(CO)c(CO)c2)=N/[C@H](CO)c2ccccc2)cc1OC.
What is the InChIKey of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one?
The InChIKey is WSRJWBBBGDFXID-ZIZLGQNASA-N. The full InChI is InChI=1S/C31H33NO6/c1-37-30-15-11-23(17-31(30)38-2)10-14-28(36)18-27(32-29(21-35)24-6-4-3-5-7-24)13-9-22-8-12-25(19-33)26(16-22)20-34/h3-17,29,33-35H,18-21H2,1-2H3/b13-9+,14-10+,32-27+/t29-/m1/s1.
What are the key properties of (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one?
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one has a molecular weight of 515.61 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-1-(3,4-dimethoxyphenyl)-5-[(1S)-2-hydroxy-1-phenylethyl]iminohepta-1,6-dien-3-one is sourced from PubChem (CID 123605284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).