[(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate

C18H16INO3 — CID 135598854

IUPAC[(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate
SMILESCc1cc2c(cc1O)CCC/C2=N\OC(=O)c1ccccc1I
InChIInChI=1S/C18H16INO3/c1-11-9-14-12(10-17(11)21)5-4-8-16(14)20-23-18(22)13-6-2-3-7-15(13)19/h2-3,6-7,9-10,21H,4-5,8H2,1H3/b20-16+
InChIKeyWBEKIGNSMZMIBT-CAPFRKAQSA-N
MW421.23 g/mol
LogP4.20
Rot. Bonds2

About [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate

[(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate (PubChem CID 135598854) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate.

Molecular Properties

Compound Name[(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate
PubChem CID135598854
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Name[(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate
SMILESCc1cc2c(cc1O)CCC/C2=N\OC(=O)c1ccccc1I
InChIInChI=1S/C18H16INO3/c1-11-9-14-12(10-17(11)21)5-4-8-16(14)20-23-18(22)13-6-2-3-7-15(13)19/h2-3,6-7,9-10,21H,4-5,8H2,1H3/b20-16+
InChIKeyWBEKIGNSMZMIBT-CAPFRKAQSA-N
XLogP4.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate?
The IUPAC name of [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate (CID 135598854) is [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate.
What is the SMILES notation for [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate?
The canonical SMILES for [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate is Cc1cc2c(cc1O)CCC/C2=N\OC(=O)c1ccccc1I.
What is the InChIKey of [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate?
The InChIKey is WBEKIGNSMZMIBT-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H16INO3/c1-11-9-14-12(10-17(11)21)5-4-8-16(14)20-23-18(22)13-6-2-3-7-15(13)19/h2-3,6-7,9-10,21H,4-5,8H2,1H3/b20-16+.
What are the key properties of [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate?
[(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate has a molecular weight of 421.23 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate is sourced from PubChem (CID 135598854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).