4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide

C18H19BrINO3 — CID 20531730

IUPAC4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
SMILESBr.C=CCN1Cc2c(cc(O)c(O)c2I)C(c2ccc(O)cc2)C1
InChIInChI=1S/C18H18INO3.BrH/c1-2-7-20-9-14(11-3-5-12(21)6-4-11)13-8-16(22)18(23)17(19)15(13)10-20;/h2-6,8,14,21-23H,1,7,9-10H2;1H
InChIKeyKMKNNOUOUCFPQJ-UHFFFAOYSA-N
MW504.16 g/mol
LogP4.12
Rot. Bonds3

About 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide

4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide (PubChem CID 20531730) has the molecular formula C18H19BrINO3 and a molecular weight of 504.16 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
PubChem CID20531730
Molecular FormulaC18H19BrINO3
Molecular Weight504.16 g/mol
Exact Mass502.96
IUPAC Name4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide
SMILESBr.C=CCN1Cc2c(cc(O)c(O)c2I)C(c2ccc(O)cc2)C1
InChIInChI=1S/C18H18INO3.BrH/c1-2-7-20-9-14(11-3-5-12(21)6-4-11)13-8-16(22)18(23)17(19)15(13)10-20;/h2-6,8,14,21-23H,1,7,9-10H2;1H
InChIKeyKMKNNOUOUCFPQJ-UHFFFAOYSA-N
XLogP4.12
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.16
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
The IUPAC name of 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide (CID 20531730) is 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide.
What is the SMILES notation for 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
The canonical SMILES for 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide is Br.C=CCN1Cc2c(cc(O)c(O)c2I)C(c2ccc(O)cc2)C1.
What is the InChIKey of 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
The InChIKey is KMKNNOUOUCFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO3.BrH/c1-2-7-20-9-14(11-3-5-12(21)6-4-11)13-8-16(22)18(23)17(19)15(13)10-20;/h2-6,8,14,21-23H,1,7,9-10H2;1H.
What are the key properties of 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide?
4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide has a molecular weight of 504.16 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-8-iodo-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 20531730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).