6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane

C18H19ClINO2 — CID 177232639

IUPAC6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane
SMILESCI.COc1ccc2c(c1)CCCC(c1ccncc1Cl)=C2O
InChIInChI=1S/C17H16ClNO2.CH3I/c1-21-12-5-6-13-11(9-12)3-2-4-15(17(13)20)14-7-8-19-10-16(14)18;1-2/h5-10,20H,2-4H2,1H3;1H3
InChIKeyLOJKJWPDLVCSLS-UHFFFAOYSA-N
MW443.71 g/mol
LogP5.56
Rot. Bonds2

About 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane

6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane (PubChem CID 177232639) has the molecular formula C18H19ClINO2 and a molecular weight of 443.71 g/mol. Its IUPAC name is 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane.

Molecular Properties

Compound Name6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane
PubChem CID177232639
Molecular FormulaC18H19ClINO2
Molecular Weight443.71 g/mol
Exact Mass443.01
IUPAC Name6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane
SMILESCI.COc1ccc2c(c1)CCCC(c1ccncc1Cl)=C2O
InChIInChI=1S/C17H16ClNO2.CH3I/c1-21-12-5-6-13-11(9-12)3-2-4-15(17(13)20)14-7-8-19-10-16(14)18;1-2/h5-10,20H,2-4H2,1H3;1H3
InChIKeyLOJKJWPDLVCSLS-UHFFFAOYSA-N
XLogP5.56
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane?
The IUPAC name of 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane (CID 177232639) is 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane.
What is the SMILES notation for 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane?
The canonical SMILES for 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane is CI.COc1ccc2c(c1)CCCC(c1ccncc1Cl)=C2O.
What is the InChIKey of 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane?
The InChIKey is LOJKJWPDLVCSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2.CH3I/c1-21-12-5-6-13-11(9-12)3-2-4-15(17(13)20)14-7-8-19-10-16(14)18;1-2/h5-10,20H,2-4H2,1H3;1H3.
What are the key properties of 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane?
6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane has a molecular weight of 443.71 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane is sourced from PubChem (CID 177232639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).