(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C14H10F3IO3 — CID 70338716

IUPAC(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC=C(C)c1cc2c(cc1I)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C14H10F3IO3/c1-6(2)8-5-11-7(4-10(8)18)3-9(13(19)20)12(21-11)14(15,16)17/h3-5,12H,1H2,2H3,(H,19,20)/t12-/m0/s1
InChIKeyAAGOZSYPTIOQRA-LBPRGKRZSA-N
MW410.13 g/mol
LogP4.12
Rot. Bonds2

About (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 70338716) has the molecular formula C14H10F3IO3 and a molecular weight of 410.13 g/mol. Its IUPAC name is (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID70338716
Molecular FormulaC14H10F3IO3
Molecular Weight410.13 g/mol
Exact Mass409.96
IUPAC Name(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC=C(C)c1cc2c(cc1I)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C14H10F3IO3/c1-6(2)8-5-11-7(4-10(8)18)3-9(13(19)20)12(21-11)14(15,16)17/h3-5,12H,1H2,2H3,(H,19,20)/t12-/m0/s1
InChIKeyAAGOZSYPTIOQRA-LBPRGKRZSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 70338716) is (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is C=C(C)c1cc2c(cc1I)C=C(C(=O)O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is AAGOZSYPTIOQRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H10F3IO3/c1-6(2)8-5-11-7(4-10(8)18)3-9(13(19)20)12(21-11)14(15,16)17/h3-5,12H,1H2,2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 410.13 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 70338716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).