4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide

C17H15ClINO2 — CID 43077937

IUPAC4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide
SMILESO=C(NCC1COc2ccccc2C1)c1ccc(Cl)cc1I
InChIInChI=1S/C17H15ClINO2/c18-13-5-6-14(15(19)8-13)17(21)20-9-11-7-12-3-1-2-4-16(12)22-10-11/h1-6,8,11H,7,9-10H2,(H,20,21)
InChIKeyQHMHRQZKPHCNAV-UHFFFAOYSA-N
MW427.67 g/mol
LogP3.93
Rot. Bonds3

About 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide

4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide (PubChem CID 43077937) has the molecular formula C17H15ClINO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide
PubChem CID43077937
Molecular FormulaC17H15ClINO2
Molecular Weight427.67 g/mol
Exact Mass426.98
IUPAC Name4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide
SMILESO=C(NCC1COc2ccccc2C1)c1ccc(Cl)cc1I
InChIInChI=1S/C17H15ClINO2/c18-13-5-6-14(15(19)8-13)17(21)20-9-11-7-12-3-1-2-4-16(12)22-10-11/h1-6,8,11H,7,9-10H2,(H,20,21)
InChIKeyQHMHRQZKPHCNAV-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-fluorobenzamide
CID 51212142
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methylbenzamide
CID 51211932
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]pyridine-2-carboxamide
CID 99779688
2-[(2-bromobenzoyl)amino]-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide
CID 55394934
1-(4-chlorophenyl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)cyclopentane-1-carboxamide
CID 55394817
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40918040
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
4-bromo-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 47116194
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-methylfuran-2-carboxamide
CID 51241210
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-naphthalen-2-ylacetamide
CID 51212134
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29478544
4-chloro-5-cyclopropyl-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 75378792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide?
The IUPAC name of 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide (CID 43077937) is 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide.
What is the SMILES notation for 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide?
The canonical SMILES for 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide is O=C(NCC1COc2ccccc2C1)c1ccc(Cl)cc1I.
What is the InChIKey of 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide?
The InChIKey is QHMHRQZKPHCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO2/c18-13-5-6-14(15(19)8-13)17(21)20-9-11-7-12-3-1-2-4-16(12)22-10-11/h1-6,8,11H,7,9-10H2,(H,20,21).
What are the key properties of 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide?
4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide has a molecular weight of 427.67 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-iodobenzamide is sourced from PubChem (CID 43077937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).