bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid

C39H35NO9 — CID 174054814

IUPACbis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid
SMILESCOc1cc(C=Cc2ccc(OC(=O)Oc3ccc(C=Cc4cc(OC)cc(OC)c4)cc3)cc2)cc(OC)c1.O=C(O)c1cccnc1
InChIInChI=1S/C33H30O7.C6H5NO2/c1-35-29-17-25(18-30(21-29)36-2)7-5-23-9-13-27(14-10-23)39-33(34)40-28-15-11-24(12-16-28)6-8-26-19-31(37-3)22-32(20-26)38-4;8-6(9)5-2-1-3-7-4-5/h5-22H,1-4H3;1-4H,(H,8,9)
InChIKeyDWUXNQXSHPOCBP-UHFFFAOYSA-N
MW661.71 g/mol
LogP8.42
Rot. Bonds11

About bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid

bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid (PubChem CID 174054814) has the molecular formula C39H35NO9 and a molecular weight of 661.71 g/mol. Its IUPAC name is bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid
PubChem CID174054814
Molecular FormulaC39H35NO9
Molecular Weight661.71 g/mol
Exact Mass661.23
IUPAC Namebis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid
SMILESCOc1cc(C=Cc2ccc(OC(=O)Oc3ccc(C=Cc4cc(OC)cc(OC)c4)cc3)cc2)cc(OC)c1.O=C(O)c1cccnc1
InChIInChI=1S/C33H30O7.C6H5NO2/c1-35-29-17-25(18-30(21-29)36-2)7-5-23-9-13-27(14-10-23)39-33(34)40-28-15-11-24(12-16-28)6-8-26-19-31(37-3)22-32(20-26)38-4;8-6(9)5-2-1-3-7-4-5/h5-22H,1-4H3;1-4H,(H,8,9)
InChIKeyDWUXNQXSHPOCBP-UHFFFAOYSA-N
XLogP8.42
TPSA122.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
[4-[(E)-2-[3,5-bis(pyridine-3-carboximidoyloxy)phenyl]ethenyl]phenyl] pyridine-3-carboximidate
CID 146558563
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
CID 157283677
CID 157283677
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
nickel;pyridine-3-carboxylic acid
CID 174049937
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3965580
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid?
The IUPAC name of bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid (CID 174054814) is bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid.
What is the SMILES notation for bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid?
The canonical SMILES for bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid is COc1cc(C=Cc2ccc(OC(=O)Oc3ccc(C=Cc4cc(OC)cc(OC)c4)cc3)cc2)cc(OC)c1.O=C(O)c1cccnc1.
What is the InChIKey of bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid?
The InChIKey is DWUXNQXSHPOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O7.C6H5NO2/c1-35-29-17-25(18-30(21-29)36-2)7-5-23-9-13-27(14-10-23)39-33(34)40-28-15-11-24(12-16-28)6-8-26-19-31(37-3)22-32(20-26)38-4;8-6(9)5-2-1-3-7-4-5/h5-22H,1-4H3;1-4H,(H,8,9).
What are the key properties of bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid?
bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid has a molecular weight of 661.71 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate;pyridine-3-carboxylic acid is sourced from PubChem (CID 174054814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).