4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol

C27H23O4P — CID 146390169

IUPAC4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
SMILESCOc1ccc(C(C)(c2ccc(O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H23O4P/c1-27(19-11-15-21(28)16-12-19,20-13-17-22(30-2)18-14-20)32(29)26-10-6-4-8-24(26)23-7-3-5-9-25(23)31-32/h3-18,28H,1-2H3
InChIKeyDWFIECVTTCRATG-UHFFFAOYSA-N
MW442.45 g/mol
LogP6.33
Rot. Bonds4

About 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol

4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol (PubChem CID 146390169) has the molecular formula C27H23O4P and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
PubChem CID146390169
Molecular FormulaC27H23O4P
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Name4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
SMILESCOc1ccc(C(C)(c2ccc(O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H23O4P/c1-27(19-11-15-21(28)16-12-19,20-13-17-22(30-2)18-14-20)32(29)26-10-6-4-8-24(26)23-7-3-5-9-25(23)31-32/h3-18,28H,1-2H3
InChIKeyDWFIECVTTCRATG-UHFFFAOYSA-N
XLogP6.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol
CID 146257718
4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 90334253
6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 58409427
4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane
CID 162139572
2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
CID 102479800
methane;4-[(4-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol;[4-[(4-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;bis(1,2,3,5-tetramethylbenzene);bis(tricyclo[5.2.1.02,6]decane)
CID 157113366
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
ethane;4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 91273565
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol;tungsten
CID 158462536
4-[2-(4-methoxyphenyl)butan-2-yl]phenol
CID 57308830
benzene-1,2-diol;4-methoxyphenol
CID 70292826

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
The IUPAC name of 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol (CID 146390169) is 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol is COc1ccc(C(C)(c2ccc(O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
The InChIKey is DWFIECVTTCRATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23O4P/c1-27(19-11-15-21(28)16-12-19,20-13-17-22(30-2)18-14-20)32(29)26-10-6-4-8-24(26)23-7-3-5-9-25(23)31-32/h3-18,28H,1-2H3.
What are the key properties of 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol has a molecular weight of 442.45 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol is sourced from PubChem (CID 146390169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).