(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate

C19H15ClINO4 — CID 89233759

IUPAC(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(I)c2cc1Cl
InChIInChI=1S/C19H15ClINO4/c1-22(2)19(24)26-16-10-15-12(9-14(16)20)17(21)13(18(23)25-15)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyMZJJCBWVMISNGR-UHFFFAOYSA-N
MW483.69 g/mol
LogP4.70
Rot. Bonds3

About (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate

(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate (PubChem CID 89233759) has the molecular formula C19H15ClINO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
PubChem CID89233759
Molecular FormulaC19H15ClINO4
Molecular Weight483.69 g/mol
Exact Mass482.97
IUPAC Name(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(I)c2cc1Cl
InChIInChI=1S/C19H15ClINO4/c1-22(2)19(24)26-16-10-15-12(9-14(16)20)17(21)13(18(23)25-15)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyMZJJCBWVMISNGR-UHFFFAOYSA-N
XLogP4.70
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate?
The IUPAC name of (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate (CID 89233759) is (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate?
The canonical SMILES for (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate is CN(C)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(I)c2cc1Cl.
What is the InChIKey of (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate?
The InChIKey is MZJJCBWVMISNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClINO4/c1-22(2)19(24)26-16-10-15-12(9-14(16)20)17(21)13(18(23)25-15)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate?
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate has a molecular weight of 483.69 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 89233759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).