(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate

C24H27F3N2O5 — CID 10050822

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIInChI=1S/C24H27F3N2O5/c25-24(26,27)34-18-11-12-20-15(13-18)14-19(21(30)32-20)22(31)33-23(28-16-7-3-1-4-8-16)29-17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,28,29)
InChIKeyAXAMLLVDDMJFEH-UHFFFAOYSA-N
MW480.48 g/mol
LogP5.46
Rot. Bonds4

About (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate

(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate (PubChem CID 10050822) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
PubChem CID10050822
Molecular FormulaC24H27F3N2O5
Molecular Weight480.48 g/mol
Exact Mass480.19
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2cc(OC(F)(F)F)ccc2oc1=O
InChIInChI=1S/C24H27F3N2O5/c25-24(26,27)34-18-11-12-20-15(13-18)14-19(21(30)32-20)22(31)33-23(28-16-7-3-1-4-8-16)29-17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,28,29)
InChIKeyAXAMLLVDDMJFEH-UHFFFAOYSA-N
XLogP5.46
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(N,N'-dicyclohexylcarbamimidoyl) 6-bromo-2-oxochromene-3-carboxylate
CID 10096492
(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
CID 10320508
(N,N'-dicyclohexylcarbamimidoyl) 5,7-dimethoxy-2-oxochromene-3-carboxylate
CID 10456763
(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
CID 10410205
(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate
CID 15370087
[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
CID 100953042

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate (CID 10050822) is (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate is O=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2cc(OC(F)(F)F)ccc2oc1=O.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
The InChIKey is AXAMLLVDDMJFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O5/c25-24(26,27)34-18-11-12-20-15(13-18)14-19(21(30)32-20)22(31)33-23(28-16-7-3-1-4-8-16)29-17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,28,29).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate?
(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate has a molecular weight of 480.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate is sourced from PubChem (CID 10050822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).