4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol

C43H56O6 — CID 59701640

IUPAC4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol
SMILESCC(OCCCCCCCCCOC(C)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C43H56O6/c1-32(48-40-26-18-36(19-27-40)42(3,4)34-14-22-38(44)23-15-34)46-30-12-10-8-7-9-11-13-31-47-33(2)49-41-28-20-37(21-29-41)43(5,6)35-16-24-39(45)25-17-35/h14-29,32-33,44-45H,7-13,30-31H2,1-6H3
InChIKeyHTVAOFXWQRLTLY-UHFFFAOYSA-N
MW668.92 g/mol
LogP10.66
Rot. Bonds20

About 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol

4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol (PubChem CID 59701640) has the molecular formula C43H56O6 and a molecular weight of 668.92 g/mol. Its IUPAC name is 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol
PubChem CID59701640
Molecular FormulaC43H56O6
Molecular Weight668.92 g/mol
Exact Mass668.41
IUPAC Name4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol
SMILESCC(OCCCCCCCCCOC(C)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C43H56O6/c1-32(48-40-26-18-36(19-27-40)42(3,4)34-14-22-38(44)23-15-34)46-30-12-10-8-7-9-11-13-31-47-33(2)49-41-28-20-37(21-29-41)43(5,6)35-16-24-39(45)25-17-35/h14-29,32-33,44-45H,7-13,30-31H2,1-6H3
InChIKeyHTVAOFXWQRLTLY-UHFFFAOYSA-N
XLogP10.66
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenol
CID 21466220
4-[2-[4-(1-hydroxypropoxy)phenyl]propan-2-yl]phenol
CID 70641733
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(2-methylpropane)
CID 143736977
dodecyl-dihydroxy-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phosphanium
CID 141258021
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1,3-bis[2-[4-(1-ethoxyethoxy)phenyl]propan-2-yl]benzene
CID 90815558
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
4-[[4-[10-[4-[bis(4-tert-butylphenyl)-(4-hydroxyphenyl)methyl]phenoxy]decoxy]phenyl]-bis(4-tert-butylphenyl)methyl]phenol
CID 15189872
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] pentadecyl hydrogen phosphite
CID 67255445
disodium bisphenol-A
CID 66941220
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;silver
CID 118588949
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol (CID 59701640) is 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol is CC(OCCCCCCCCCOC(C)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol?
The InChIKey is HTVAOFXWQRLTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56O6/c1-32(48-40-26-18-36(19-27-40)42(3,4)34-14-22-38(44)23-15-34)46-30-12-10-8-7-9-11-13-31-47-33(2)49-41-28-20-37(21-29-41)43(5,6)35-16-24-39(45)25-17-35/h14-29,32-33,44-45H,7-13,30-31H2,1-6H3.
What are the key properties of 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol?
4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol has a molecular weight of 668.92 g/mol, XLogP of 10.66, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-[9-[1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]nonoxy]ethoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 59701640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).