N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide

C38H25N3O8 — CID 10628047

IUPACN-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(OCc3cc(=O)[nH]c(=O)[nH]3)ccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H25N3O8/c42-26-11-14-30-32(18-26)48-33-19-27(47-20-25-17-34(43)41-37(46)40-25)12-15-31(33)38(30)29-13-10-24(16-28(29)36(45)49-38)39-35(44)23-8-6-22(7-9-23)21-4-2-1-3-5-21/h1-19,42H,20H2,(H,39,44)(H2,40,41,43,46)
InChIKeySFCXXFVIVGDJJB-UHFFFAOYSA-N
MW651.63 g/mol
LogP5.84
Rot. Bonds6

About N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide

N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide (PubChem CID 10628047) has the molecular formula C38H25N3O8 and a molecular weight of 651.63 g/mol. Its IUPAC name is N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide
PubChem CID10628047
Molecular FormulaC38H25N3O8
Molecular Weight651.63 g/mol
Exact Mass651.16
IUPAC NameN-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(OCc3cc(=O)[nH]c(=O)[nH]3)ccc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H25N3O8/c42-26-11-14-30-32(18-26)48-33-19-27(47-20-25-17-34(43)41-37(46)40-25)12-15-31(33)38(30)29-13-10-24(16-28(29)36(45)49-38)39-35(44)23-8-6-22(7-9-23)21-4-2-1-3-5-21/h1-19,42H,20H2,(H,39,44)(H2,40,41,43,46)
InChIKeySFCXXFVIVGDJJB-UHFFFAOYSA-N
XLogP5.84
TPSA159.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.63
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
CID 102585583
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
CID 137481418
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
N-(1,3-dioxoisoindol-5-yl)-4-phenylbenzamide
CID 2953655
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 122448957
N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide
CID 162407740
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3'-hydroxy-6'-[(2-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10389845

Frequently Asked Questions

What is the IUPAC name of N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide?
The IUPAC name of N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide (CID 10628047) is N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide?
The canonical SMILES for N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide is O=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(OCc3cc(=O)[nH]c(=O)[nH]3)ccc21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide?
The InChIKey is SFCXXFVIVGDJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3O8/c42-26-11-14-30-32(18-26)48-33-19-27(47-20-25-17-34(43)41-37(46)40-25)12-15-31(33)38(30)29-13-10-24(16-28(29)36(45)49-38)39-35(44)23-8-6-22(7-9-23)21-4-2-1-3-5-21/h1-19,42H,20H2,(H,39,44)(H2,40,41,43,46).
What are the key properties of N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide?
N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide has a molecular weight of 651.63 g/mol, XLogP of 5.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3'-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxy]-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-phenylbenzamide is sourced from PubChem (CID 10628047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).