sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate

C18H10INaO3 — CID 23698220

IUPACsodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate
SMILESO=C(/C=C/c1ccc(I)cc1)C1=C([O-])c2ccccc2C1=O.[Na+]
InChIInChI=1S/C18H11IO3.Na/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22;/h1-10,21H;/q;+1/p-1/b10-7+;
InChIKeyBTHSDIVDSYJHKG-HCUGZAAXSA-M
MW424.17 g/mol
LogP-0.15
Rot. Bonds3

About sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate

sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate (PubChem CID 23698220) has the molecular formula C18H10INaO3 and a molecular weight of 424.17 g/mol. Its IUPAC name is sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate.

Molecular Properties

Compound Namesodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate
PubChem CID23698220
Molecular FormulaC18H10INaO3
Molecular Weight424.17 g/mol
Exact Mass423.96
IUPAC Namesodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate
SMILESO=C(/C=C/c1ccc(I)cc1)C1=C([O-])c2ccccc2C1=O.[Na+]
InChIInChI=1S/C18H11IO3.Na/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22;/h1-10,21H;/q;+1/p-1/b10-7+;
InChIKeyBTHSDIVDSYJHKG-HCUGZAAXSA-M
XLogP-0.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate
CID 71829921
(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
CID 175599093
(E)-1-(2-iodophenyl)-3-[4-(2-methylphenyl)phenyl]prop-2-en-1-one
CID 141235897
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-(4-iodophenyl)-N-methylprop-2-enamide
CID 147337787
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
10H-anthracen-9-one;(E)-1,3-diphenylprop-2-en-1-one
CID 158511219
(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037329
3-[4-(2-hydroxyphenyl)phenyl]-1-phenylprop-2-en-1-one
CID 174731066
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
lithium 3-phenylprop-2-enoate
CID 67041801

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
The IUPAC name of sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate (CID 23698220) is sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate.
What is the SMILES notation for sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
The canonical SMILES for sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate is O=C(/C=C/c1ccc(I)cc1)C1=C([O-])c2ccccc2C1=O.[Na+].
What is the InChIKey of sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
The InChIKey is BTHSDIVDSYJHKG-HCUGZAAXSA-M. The full InChI is InChI=1S/C18H11IO3.Na/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22;/h1-10,21H;/q;+1/p-1/b10-7+;.
What are the key properties of sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate has a molecular weight of 424.17 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate is sourced from PubChem (CID 23698220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).