ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol

C31H35O5P — CID 142194023

IUPACethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol
SMILESCC.CCOc1ccc(CC(O)C(=O)O)cc1-c1ccc(P)cc1.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19O4P.C12H10O.C2H6/c1-2-21-16-8-3-11(10-15(18)17(19)20)9-14(16)12-4-6-13(22)7-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h3-9,15,18H,2,10,22H2,1H3,(H,19,20);1-9,13H;1-2H3
InChIKeySAJFCOYECREBJR-UHFFFAOYSA-N
MW518.59 g/mol
LogP6.33
Rot. Bonds7

About ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol

ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol (PubChem CID 142194023) has the molecular formula C31H35O5P and a molecular weight of 518.59 g/mol. Its IUPAC name is ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol.

Molecular Properties

Compound Nameethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol
PubChem CID142194023
Molecular FormulaC31H35O5P
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Nameethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol
SMILESCC.CCOc1ccc(CC(O)C(=O)O)cc1-c1ccc(P)cc1.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19O4P.C12H10O.C2H6/c1-2-21-16-8-3-11(10-15(18)17(19)20)9-14(16)12-4-6-13(22)7-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h3-9,15,18H,2,10,22H2,1H3,(H,19,20);1-9,13H;1-2H3
InChIKeySAJFCOYECREBJR-UHFFFAOYSA-N
XLogP6.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 142194230
4-(2-ethoxyphenyl)phenol
CID 83129672
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methylphenyl)propanoic acid
CID 165353920
3-[3,4-bis(prop-2-enoxy)phenyl]-2-hydroxypropanoic acid
CID 10956821
ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
CID 142194138
ethyl 2-[4-(4-hydroxyphenyl)-2-[(4-phenylphenyl)methyl]phenoxy]acetate
CID 73333943
(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid
CID 155022509
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol?
The IUPAC name of ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol (CID 142194023) is ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol.
What is the SMILES notation for ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol?
The canonical SMILES for ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol is CC.CCOc1ccc(CC(O)C(=O)O)cc1-c1ccc(P)cc1.Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol?
The InChIKey is SAJFCOYECREBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O4P.C12H10O.C2H6/c1-2-21-16-8-3-11(10-15(18)17(19)20)9-14(16)12-4-6-13(22)7-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h3-9,15,18H,2,10,22H2,1H3,(H,19,20);1-9,13H;1-2H3.
What are the key properties of ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol?
ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol has a molecular weight of 518.59 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-ethoxy-3-(4-phosphanylphenyl)phenyl]-2-hydroxypropanoic acid;4-phenylphenol is sourced from PubChem (CID 142194023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).