(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate

C23H26I2N2O4 — CID 15370087

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate
SMILESO=C(O/C(=N\C1CCCCC1)NC1CCCCC1)c1cc2cc(I)cc(I)c2oc1=O
InChIInChI=1S/C23H26I2N2O4/c24-15-11-14-12-18(21(28)30-20(14)19(25)13-15)22(29)31-23(26-16-7-3-1-4-8-16)27-17-9-5-2-6-10-17/h11-13,16-17H,1-10H2,(H,26,27)
InChIKeyCXAYXHNTTLRYJZ-UHFFFAOYSA-N
MW648.28 g/mol
LogP5.77
Rot. Bonds3

About (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate

(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate (PubChem CID 15370087) has the molecular formula C23H26I2N2O4 and a molecular weight of 648.28 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate
PubChem CID15370087
Molecular FormulaC23H26I2N2O4
Molecular Weight648.28 g/mol
Exact Mass648.00
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate
SMILESO=C(O/C(=N\C1CCCCC1)NC1CCCCC1)c1cc2cc(I)cc(I)c2oc1=O
InChIInChI=1S/C23H26I2N2O4/c24-15-11-14-12-18(21(28)30-20(14)19(25)13-15)22(29)31-23(26-16-7-3-1-4-8-16)27-17-9-5-2-6-10-17/h11-13,16-17H,1-10H2,(H,26,27)
InChIKeyCXAYXHNTTLRYJZ-UHFFFAOYSA-N
XLogP5.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.28
LogP ≤ 55.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(N,N'-dicyclohexylcarbamimidoyl) 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10050822
(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) 6,8-dibromo-2-oxochromene-3-carboxylate
CID 11757374
(N,N'-dicyclohexylcarbamimidoyl) 7-methoxy-2-oxochromene-3-carboxylate
CID 10410205
[N,N'-di(propan-2-yl)carbamimidoyl] 2-oxochromene-3-carboxylate
CID 100953042
[N,N'-di(propan-2-yl)carbamimidoyl] 5-methoxy-2-oxochromene-3-carboxylate
CID 100953048
(N,N'-ditert-butylcarbamimidoyl) 2-oxochromene-3-carboxylate
CID 100953051

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate (CID 15370087) is (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate is O=C(O/C(=N\C1CCCCC1)NC1CCCCC1)c1cc2cc(I)cc(I)c2oc1=O.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate?
The InChIKey is CXAYXHNTTLRYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26I2N2O4/c24-15-11-14-12-18(21(28)30-20(14)19(25)13-15)22(29)31-23(26-16-7-3-1-4-8-16)27-17-9-5-2-6-10-17/h11-13,16-17H,1-10H2,(H,26,27).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate?
(N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate has a molecular weight of 648.28 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 6,8-diiodo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 15370087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).