[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate

C17H14INO4 — CID 1366843

IUPAC[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate
SMILESCOc1ccc2c(c1)OCCC2=NOC(=O)c1ccccc1I
InChIInChI=1S/C17H14INO4/c1-21-11-6-7-13-15(8-9-22-16(13)10-11)19-23-17(20)12-4-2-3-5-14(12)18/h2-7,10H,8-9H2,1H3
InChIKeyGJXUMXDGKLBMIG-UHFFFAOYSA-N
MW423.21 g/mol
LogP3.64
Rot. Bonds3

About [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate

[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate (PubChem CID 1366843) has the molecular formula C17H14INO4 and a molecular weight of 423.21 g/mol. Its IUPAC name is [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate.

Molecular Properties

Compound Name[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate
PubChem CID1366843
Molecular FormulaC17H14INO4
Molecular Weight423.21 g/mol
Exact Mass423.00
IUPAC Name[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate
SMILESCOc1ccc2c(c1)OCCC2=NOC(=O)c1ccccc1I
InChIInChI=1S/C17H14INO4/c1-21-11-6-7-13-15(8-9-22-16(13)10-11)19-23-17(20)12-4-2-3-5-14(12)18/h2-7,10H,8-9H2,1H3
InChIKeyGJXUMXDGKLBMIG-UHFFFAOYSA-N
XLogP3.64
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate?
The IUPAC name of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate (CID 1366843) is [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate.
What is the SMILES notation for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate?
The canonical SMILES for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate is COc1ccc2c(c1)OCCC2=NOC(=O)c1ccccc1I.
What is the InChIKey of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate?
The InChIKey is GJXUMXDGKLBMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO4/c1-21-11-6-7-13-15(8-9-22-16(13)10-11)19-23-17(20)12-4-2-3-5-14(12)18/h2-7,10H,8-9H2,1H3.
What are the key properties of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate?
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate has a molecular weight of 423.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate is sourced from PubChem (CID 1366843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).