[6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

C42H32NO9P — CID 102585583

IUPAC[6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
SMILESCc1ccc(COc2ccc3c(c2)Oc2cc(OP(=O)(O)O)ccc2C32OC(=O)c3cc(NC(=O)c4ccc(-c5ccccc5)cc4)ccc32)cc1C
InChIInChI=1S/C42H32NO9P/c1-25-8-9-27(20-26(25)2)24-49-32-15-18-36-38(22-32)50-39-23-33(52-53(46,47)48)16-19-37(39)42(36)35-17-14-31(21-34(35)41(45)51-42)43-40(44)30-12-10-29(11-13-30)28-6-4-3-5-7-28/h3-23H,24H2,1-2H3,(H,43,44)(H2,46,47,48)
InChIKeyREDMGIRMUZWSNG-UHFFFAOYSA-N
MW725.69 g/mol
LogP8.84
Rot. Bonds8

About [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

[6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate (PubChem CID 102585583) has the molecular formula C42H32NO9P and a molecular weight of 725.69 g/mol. Its IUPAC name is [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
PubChem CID102585583
Molecular FormulaC42H32NO9P
Molecular Weight725.69 g/mol
Exact Mass725.18
IUPAC Name[6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
SMILESCc1ccc(COc2ccc3c(c2)Oc2cc(OP(=O)(O)O)ccc2C32OC(=O)c3cc(NC(=O)c4ccc(-c5ccccc5)cc4)ccc32)cc1C
InChIInChI=1S/C42H32NO9P/c1-25-8-9-27(20-26(25)2)24-49-32-15-18-36-38(22-32)50-39-23-33(52-53(46,47)48)16-19-37(39)42(36)35-17-14-31(21-34(35)41(45)51-42)43-40(44)30-12-10-29(11-13-30)28-6-4-3-5-7-28/h3-23H,24H2,1-2H3,(H,43,44)(H2,46,47,48)
InChIKeyREDMGIRMUZWSNG-UHFFFAOYSA-N
XLogP8.84
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.69
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-phenylmethoxybenzamide
CID 9107189
4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17359274
[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 122448957
N-(3,4-dimethylphenyl)-4-[(2-methoxyphenoxy)methyl]benzamide
CID 126186357
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
N-(3,4-dimethylphenyl)-2-[(4-phenylbenzoyl)amino]benzamide
CID 4944335
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate
CID 118286581
3',6'-bis[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87893901
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3,4-dimethylphenyl)benzamide
CID 26842060
[amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium
CID 20775256
4-[(3,4-dimethylphenoxy)methyl]-N-(2-ethylphenyl)benzamide
CID 1303331

Frequently Asked Questions

What is the IUPAC name of [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
The IUPAC name of [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate (CID 102585583) is [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate.
What is the SMILES notation for [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
The canonical SMILES for [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate is Cc1ccc(COc2ccc3c(c2)Oc2cc(OP(=O)(O)O)ccc2C32OC(=O)c3cc(NC(=O)c4ccc(-c5ccccc5)cc4)ccc32)cc1C.
What is the InChIKey of [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
The InChIKey is REDMGIRMUZWSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32NO9P/c1-25-8-9-27(20-26(25)2)24-49-32-15-18-36-38(22-32)50-39-23-33(52-53(46,47)48)16-19-37(39)42(36)35-17-14-31(21-34(35)41(45)51-42)43-40(44)30-12-10-29(11-13-30)28-6-4-3-5-7-28/h3-23H,24H2,1-2H3,(H,43,44)(H2,46,47,48).
What are the key properties of [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
[6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate has a molecular weight of 725.69 g/mol, XLogP of 8.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-[(3,4-dimethylphenyl)methoxy]-3-oxo-5-[(4-phenylbenzoyl)amino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate is sourced from PubChem (CID 102585583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).