[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate

C40H21O12P — CID 144909937

IUPAC[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC(O)c2ccc3c(c2)C(=O)OC3=O)c2ccccc12)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C40H21O12P/c41-35(20-13-15-26-28(17-20)39(45)50-37(26)43)48-31-19-33(53(47)32-12-6-4-9-24(32)22-7-3-5-11-30(22)52-53)34(25-10-2-1-8-23(25)31)49-36(42)21-14-16-27-29(18-21)40(46)51-38(27)44/h1-19,36,42H
InChIKeyXHTHYVRVJOBKAF-UHFFFAOYSA-N
MW724.57 g/mol
LogP6.04
Rot. Bonds6

About [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 144909937) has the molecular formula C40H21O12P and a molecular weight of 724.57 g/mol. Its IUPAC name is [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID144909937
Molecular FormulaC40H21O12P
Molecular Weight724.57 g/mol
Exact Mass724.08
IUPAC Name[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC(O)c2ccc3c(c2)C(=O)OC3=O)c2ccccc12)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C40H21O12P/c41-35(20-13-15-26-28(17-20)39(45)50-37(26)43)48-31-19-33(53(47)32-12-6-4-9-24(32)22-7-3-5-11-30(22)52-53)34(25-10-2-1-8-23(25)31)49-36(42)21-14-16-27-29(18-21)40(46)51-38(27)44/h1-19,36,42H
InChIKeyXHTHYVRVJOBKAF-UHFFFAOYSA-N
XLogP6.04
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[[4-[4-[4-[4-(naphthalene-1-carbonyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl]oxycarbonylphenyl]sulfonylphenyl]sulfonylphenyl]-phenylphosphoryl]phenyl]sulfonylbenzoyl]oxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] naphthalene-1-carboxylate
CID 153454572
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58003181
CID 174076604
CID 174076604
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
5-[2,5-dihydroxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)pyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 91253555
6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 59523869
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 144631712
[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-iodoalumanyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 163483270
[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclobutyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 87175126

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 144909937) is [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(Oc1cc(P2(=O)Oc3ccccc3-c3ccccc32)c(OC(O)c2ccc3c(c2)C(=O)OC3=O)c2ccccc12)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is XHTHYVRVJOBKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21O12P/c41-35(20-13-15-26-28(17-20)39(45)50-37(26)43)48-31-19-33(53(47)32-12-6-4-9-24(32)22-7-3-5-11-30(22)52-53)34(25-10-2-1-8-23(25)31)49-36(42)21-14-16-27-29(18-21)40(46)51-38(27)44/h1-19,36,42H.
What are the key properties of [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 724.57 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroxymethoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-1-yl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 144909937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).