4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol

C52H42N2O9P2 — CID 122234885

IUPAC4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(Nc2ccc(Oc3ccc(NC(c4ccc(O)c(OC)c4)P4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)P2(=O)Oc3ccccc3-c3ccccc32)ccc1O
InChIInChI=1S/C52H42N2O9P2/c1-59-47-31-33(19-29-43(47)55)51(64(57)49-17-9-5-13-41(49)39-11-3-7-15-45(39)62-64)53-35-21-25-37(26-22-35)61-38-27-23-36(24-28-38)54-52(34-20-30-44(56)48(32-34)60-2)65(58)50-18-10-6-14-42(50)40-12-4-8-16-46(40)63-65/h3-32,51-56H,1-2H3
InChIKeyBDTWWLRISJDGMG-UHFFFAOYSA-N
MW900.86 g/mol
LogP12.45
Rot. Bonds12

About 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol

4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol (PubChem CID 122234885) has the molecular formula C52H42N2O9P2 and a molecular weight of 900.86 g/mol. Its IUPAC name is 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol
PubChem CID122234885
Molecular FormulaC52H42N2O9P2
Molecular Weight900.86 g/mol
Exact Mass900.24
IUPAC Name4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(Nc2ccc(Oc3ccc(NC(c4ccc(O)c(OC)c4)P4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)P2(=O)Oc3ccccc3-c3ccccc32)ccc1O
InChIInChI=1S/C52H42N2O9P2/c1-59-47-31-33(19-29-43(47)55)51(64(57)49-17-9-5-13-41(49)39-11-3-7-15-45(39)62-64)53-35-21-25-37(26-22-35)61-38-27-23-36(24-28-38)54-52(34-20-30-44(56)48(32-34)60-2)65(58)50-18-10-6-14-42(50)40-12-4-8-16-46(40)63-65/h3-32,51-56H,1-2H3
InChIKeyBDTWWLRISJDGMG-UHFFFAOYSA-N
XLogP12.45
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.86
LogP ≤ 512.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol with MolForge

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
4-[1-(4-fluoroanilino)ethyl]-2-methoxyphenol
CID 43194672
6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
CID 159178804
4-[1-(3,5-dimethylanilino)ethyl]-2-methoxyphenol
CID 43195420
2-methoxy-4-[1-(2-phenylethylamino)ethyl]phenol
CID 43194110
6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 59523869
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2,6-dichloro-4-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]phenol
CID 107679206
6-[(4-ethenylphenyl)methoxy-[4-[(4-ethenylphenyl)methoxy-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 126498108
2-(3-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 60996040
N-(2,5-dimethoxyphenyl)-2-(4-phenoxyanilino)propanamide
CID 55362447
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol?
The IUPAC name of 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol (CID 122234885) is 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol is COc1cc(C(Nc2ccc(Oc3ccc(NC(c4ccc(O)c(OC)c4)P4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)P2(=O)Oc3ccccc3-c3ccccc32)ccc1O.
What is the InChIKey of 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol?
The InChIKey is BDTWWLRISJDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2O9P2/c1-59-47-31-33(19-29-43(47)55)51(64(57)49-17-9-5-13-41(49)39-11-3-7-15-45(39)62-64)53-35-21-25-37(26-22-35)61-38-27-23-36(24-28-38)54-52(34-20-30-44(56)48(32-34)60-2)65(58)50-18-10-6-14-42(50)40-12-4-8-16-46(40)63-65/h3-32,51-56H,1-2H3.
What are the key properties of 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol?
4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol has a molecular weight of 900.86 g/mol, XLogP of 12.45, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol is sourced from PubChem (CID 122234885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).