(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate

C23H27ClN2O4 — CID 10320508

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C23H27ClN2O4/c24-16-11-12-20-15(13-16)14-19(21(27)29-20)22(28)30-23(25-17-7-3-1-4-8-17)26-18-9-5-2-6-10-18/h11-14,17-18H,1-10H2,(H,25,26)
InChIKeyWOLMKPVDWLWVMC-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.21
Rot. Bonds3

About (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate

(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate (PubChem CID 10320508) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
PubChem CID10320508
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C23H27ClN2O4/c24-16-11-12-20-15(13-16)14-19(21(27)29-20)22(28)30-23(25-17-7-3-1-4-8-17)26-18-9-5-2-6-10-18/h11-14,17-18H,1-10H2,(H,25,26)
InChIKeyWOLMKPVDWLWVMC-UHFFFAOYSA-N
XLogP5.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10050822
6-chloro-N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
CID 952014
(N,N'-dicyclohexylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 10069323
(N,N'-dicyclohexylcarbamimidoyl) 6,8-dichloro-2-oxochromene-3-carboxylate
CID 10457194
6-chloro-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide
CID 10071375
(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
[N,N'-di(propan-2-yl)carbamimidoyl] 6-chloro-2-oxochromene-3-carboxylate
CID 100953046
[N,N'-di(propan-2-yl)carbamimidoyl] 6,8-dichloro-2-oxochromene-3-carboxylate
CID 100953047
(N,N'-ditert-butylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
CID 100953054
(N,N'-ditert-butylcarbamimidoyl) 6,8-dichloro-2-oxochromene-3-carboxylate
CID 100953055

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate (CID 10320508) is (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate is O=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate?
The InChIKey is WOLMKPVDWLWVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c24-16-11-12-20-15(13-16)14-19(21(27)29-20)22(28)30-23(25-17-7-3-1-4-8-17)26-18-9-5-2-6-10-18/h11-14,17-18H,1-10H2,(H,25,26).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate?
(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate has a molecular weight of 430.93 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 10320508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).