3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde

C44H36N2O10 — CID 135670472

IUPAC3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc(OC)c(O)c(-c6cc(C=O)cc(OC)c6O)c5)ccn4)c3)cc(OC)c2O)c1O
InChIInChI=1S/C44H36N2O10/c1-53-37-19-27(13-31(41(37)49)33-15-29(23-47)21-39(55-3)43(33)51)7-5-25-9-11-45-35(17-25)36-18-26(10-12-46-36)6-8-28-14-32(42(50)38(20-28)54-2)34-16-30(24-48)22-40(56-4)44(34)52/h5-24,49-52H,1-4H3/b7-5+,8-6+
InChIKeyUFTQILSUKQGCRY-KQQUZDAGSA-N
MW752.78 g/mol
LogP8.30
Rot. Bonds13

About 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde

3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde (PubChem CID 135670472) has the molecular formula C44H36N2O10 and a molecular weight of 752.78 g/mol. Its IUPAC name is 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
PubChem CID135670472
Molecular FormulaC44H36N2O10
Molecular Weight752.78 g/mol
Exact Mass752.24
IUPAC Name3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc(OC)c(O)c(-c6cc(C=O)cc(OC)c6O)c5)ccn4)c3)cc(OC)c2O)c1O
InChIInChI=1S/C44H36N2O10/c1-53-37-19-27(13-31(41(37)49)33-15-29(23-47)21-39(55-3)43(33)51)7-5-25-9-11-45-35(17-25)36-18-26(10-12-46-36)6-8-28-14-32(42(50)38(20-28)54-2)34-16-30(24-48)22-40(56-4)44(34)52/h5-24,49-52H,1-4H3/b7-5+,8-6+
InChIKeyUFTQILSUKQGCRY-KQQUZDAGSA-N
XLogP8.30
TPSA177.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde with MolForge

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Related Compounds

3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
CID 14302930
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
4-hydroxy-3-methoxy-5-thiophen-2-ylbenzaldehyde
CID 16768660
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyridinyl]pyridine
CID 54579890
5-[2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 155677733
5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 139536308
4-[(Z)-2-(3-methoxyphenyl)ethenyl]-2-[4-[(Z)-2-(3-methoxyphenyl)ethenyl]-2-pyridinyl]pyridine
CID 97104200
4-hydroxy-3-(4-methoxy-2-pyridinyl)benzaldehyde
CID 136954896
4-[2-(2-pyridin-2-yl-4-pyridinyl)ethenyl]benzaldehyde
CID 54562489
3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
The IUPAC name of 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde (CID 135670472) is 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde is COc1cc(C=O)cc(-c2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc(OC)c(O)c(-c6cc(C=O)cc(OC)c6O)c5)ccn4)c3)cc(OC)c2O)c1O.
What is the InChIKey of 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
The InChIKey is UFTQILSUKQGCRY-KQQUZDAGSA-N. The full InChI is InChI=1S/C44H36N2O10/c1-53-37-19-27(13-31(41(37)49)33-15-29(23-47)21-39(55-3)43(33)51)7-5-25-9-11-45-35(17-25)36-18-26(10-12-46-36)6-8-28-14-32(42(50)38(20-28)54-2)34-16-30(24-48)22-40(56-4)44(34)52/h5-24,49-52H,1-4H3/b7-5+,8-6+.
What are the key properties of 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde has a molecular weight of 752.78 g/mol, XLogP of 8.30, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 135670472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).