7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one

C39H63F3O4 — CID 150747146

IUPAC7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one
SMILESCCCCCCCCCCOC(CCCCCC)CCCOc1ccc2c(CCCCCCCCCC(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C39H63F3O4/c1-3-5-7-9-10-14-17-21-29-44-34(24-19-8-6-4-2)25-22-30-45-35-26-27-36-33(31-38(43)46-37(36)32-35)23-18-15-12-11-13-16-20-28-39(40,41)42/h26-27,31-32,34H,3-25,28-30H2,1-2H3
InChIKeyJVBYVNBQWUBSBN-UHFFFAOYSA-N
MW652.92 g/mol
LogP12.67
Rot. Bonds29

About 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one

7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one (PubChem CID 150747146) has the molecular formula C39H63F3O4 and a molecular weight of 652.92 g/mol. Its IUPAC name is 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one.

Molecular Properties

Compound Name7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one
PubChem CID150747146
Molecular FormulaC39H63F3O4
Molecular Weight652.92 g/mol
Exact Mass652.47
IUPAC Name7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one
SMILESCCCCCCCCCCOC(CCCCCC)CCCOc1ccc2c(CCCCCCCCCC(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C39H63F3O4/c1-3-5-7-9-10-14-17-21-29-44-34(24-19-8-6-4-2)25-22-30-45-35-26-27-36-33(31-38(43)46-37(36)32-35)23-18-15-12-11-13-16-20-28-39(40,41)42/h26-27,31-32,34H,3-25,28-30H2,1-2H3
InChIKeyJVBYVNBQWUBSBN-UHFFFAOYSA-N
XLogP12.67
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 132520048
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CID 87859021
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827
7-amino-4-heptadecylchromen-2-one
CID 170453027
4-amino-7-butoxychromen-2-one
CID 175494716
7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
6-decoxy-4-methylchromen-2-one
CID 3818631

Frequently Asked Questions

What is the IUPAC name of 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one?
The IUPAC name of 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one (CID 150747146) is 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one.
What is the SMILES notation for 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one?
The canonical SMILES for 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one is CCCCCCCCCCOC(CCCCCC)CCCOc1ccc2c(CCCCCCCCCC(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one?
The InChIKey is JVBYVNBQWUBSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63F3O4/c1-3-5-7-9-10-14-17-21-29-44-34(24-19-8-6-4-2)25-22-30-45-35-26-27-36-33(31-38(43)46-37(36)32-35)23-18-15-12-11-13-16-20-28-39(40,41)42/h26-27,31-32,34H,3-25,28-30H2,1-2H3.
What are the key properties of 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one?
7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one has a molecular weight of 652.92 g/mol, XLogP of 12.67, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one is sourced from PubChem (CID 150747146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).