6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione

C34H20F6O5 — CID 18990580

IUPAC6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione
SMILESCC(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(Oc2ccc3c(c2)C(=O)C=CC3=O)cc1
InChIInChI=1S/C34H20F6O5/c1-34(20-4-10-23(11-5-20)44-32(39)30(35)36,21-6-12-24(13-7-21)45-33(40)31(37)38)19-2-8-22(9-3-19)43-25-14-15-26-27(18-25)29(42)17-16-28(26)41/h2-18H,1H3
InChIKeyAYUKWVIFIPCQTM-UHFFFAOYSA-N
MW622.52 g/mol
LogP9.60
Rot. Bonds9

About 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione

6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione (PubChem CID 18990580) has the molecular formula C34H20F6O5 and a molecular weight of 622.52 g/mol. Its IUPAC name is 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione.

Molecular Properties

Compound Name6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione
PubChem CID18990580
Molecular FormulaC34H20F6O5
Molecular Weight622.52 g/mol
Exact Mass622.12
IUPAC Name6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione
SMILESCC(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(Oc2ccc3c(c2)C(=O)C=CC3=O)cc1
InChIInChI=1S/C34H20F6O5/c1-34(20-4-10-23(11-5-20)44-32(39)30(35)36,21-6-12-24(13-7-21)45-33(40)31(37)38)19-2-8-22(9-3-19)43-25-14-15-26-27(18-25)29(42)17-16-28(26)41/h2-18H,1H3
InChIKeyAYUKWVIFIPCQTM-UHFFFAOYSA-N
XLogP9.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione?
The IUPAC name of 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione (CID 18990580) is 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione.
What is the SMILES notation for 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione?
The canonical SMILES for 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione is CC(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(Oc2ccc3c(c2)C(=O)C=CC3=O)cc1.
What is the InChIKey of 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione?
The InChIKey is AYUKWVIFIPCQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F6O5/c1-34(20-4-10-23(11-5-20)44-32(39)30(35)36,21-6-12-24(13-7-21)45-33(40)31(37)38)19-2-8-22(9-3-19)43-25-14-15-26-27(18-25)29(42)17-16-28(26)41/h2-18H,1H3.
What are the key properties of 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione?
6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione has a molecular weight of 622.52 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]naphthalene-1,4-dione is sourced from PubChem (CID 18990580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).