3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one

C46H37N3O9 — CID 122193267

IUPAC3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1O/C(=C\Cn2cnc3ccn(C/C=C4\OC(=O)C(OCc5ccccc5)=C4OCc4ccccc4)c3c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C46H37N3O9/c50-44-39-36(21-24-48(39)25-22-37-40(53-27-32-13-5-1-6-14-32)42(45(51)57-37)55-29-34-17-9-3-10-18-34)47-31-49(44)26-23-38-41(54-28-33-15-7-2-8-16-33)43(46(52)58-38)56-30-35-19-11-4-12-20-35/h1-24,31H,25-30H2/b37-22-,38-23-
InChIKeyLVUGSWWGHGQAPV-XKCWUVCSSA-N
MW775.81 g/mol
LogP7.37
Rot. Bonds16

About 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one

3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 122193267) has the molecular formula C46H37N3O9 and a molecular weight of 775.81 g/mol. Its IUPAC name is 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID122193267
Molecular FormulaC46H37N3O9
Molecular Weight775.81 g/mol
Exact Mass775.25
IUPAC Name3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1O/C(=C\Cn2cnc3ccn(C/C=C4\OC(=O)C(OCc5ccccc5)=C4OCc4ccccc4)c3c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
InChIInChI=1S/C46H37N3O9/c50-44-39-36(21-24-48(39)25-22-37-40(53-27-32-13-5-1-6-14-32)42(45(51)57-37)55-29-34-17-9-3-10-18-34)47-31-49(44)26-23-38-41(54-28-33-15-7-2-8-16-33)43(46(52)58-38)56-30-35-19-11-4-12-20-35/h1-24,31H,25-30H2/b37-22-,38-23-
InChIKeyLVUGSWWGHGQAPV-XKCWUVCSSA-N
XLogP7.37
TPSA129.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.81
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 122193265
(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 10552497
(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 90682869
(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one
CID 177384003
(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one
CID 100980520
2-(2-oxo-3-phenylmethoxy-1-pyridinyl)acetaldehyde
CID 135229192
3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 7772208
(4-phenylmethoxyphenyl) 3-(4-oxoquinazolin-3-yl)propanoate
CID 16573162
5-[2-(4-chloroimidazo[4,5-c]pyridin-3-yl)ethyl]-5-hydroxy-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one
CID 122193273
3-benzylpyrido[4,3-d]pyrimidin-4-one
CID 102429043
5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090138
7-bromo-3-(2-phenylethyl)quinazolin-4-one
CID 79035663

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one (CID 122193267) is 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one is O=C1O/C(=C\Cn2cnc3ccn(C/C=C4\OC(=O)C(OCc5ccccc5)=C4OCc4ccccc4)c3c2=O)C(OCc2ccccc2)=C1OCc1ccccc1.
What is the InChIKey of 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is LVUGSWWGHGQAPV-XKCWUVCSSA-N. The full InChI is InChI=1S/C46H37N3O9/c50-44-39-36(21-24-48(39)25-22-37-40(53-27-32-13-5-1-6-14-32)42(45(51)57-37)55-29-34-17-9-3-10-18-34)47-31-49(44)26-23-38-41(54-28-33-15-7-2-8-16-33)43(46(52)58-38)56-30-35-19-11-4-12-20-35/h1-24,31H,25-30H2/b37-22-,38-23-.
What are the key properties of 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one?
3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 775.81 g/mol, XLogP of 7.37, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 122193267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).