3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid

C13H13ClO3 — CID 107902547

IUPAC3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(C/C=C/Cl)COc2ccccc2C1
InChIInChI=1S/C13H13ClO3/c14-7-3-6-13(12(15)16)8-10-4-1-2-5-11(10)17-9-13/h1-5,7H,6,8-9H2,(H,15,16)/b7-3+
InChIKeyRMSOYDLCRRFFKE-XVNBXDOJSA-N
MW252.70 g/mol
LogP2.84
Rot. Bonds3

About 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid

3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 107902547) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid
PubChem CID107902547
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(C/C=C/Cl)COc2ccccc2C1
InChIInChI=1S/C13H13ClO3/c14-7-3-6-13(12(15)16)8-10-4-1-2-5-11(10)17-9-13/h1-5,7H,6,8-9H2,(H,15,16)/b7-3+
InChIKeyRMSOYDLCRRFFKE-XVNBXDOJSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65406792
3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65407559
3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429351
3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79428492
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429352
3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429443
3-[2-(1-methylimidazol-2-yl)ethyl]-2,4-dihydrochromene-3-carboxylic acid
CID 114532606
3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 82871618
[(3R)-3-methyl-2,4-dihydrochromen-3-yl]methanol
CID 132962049
3-(2-hydroxyethyl)-2,4-dihydrochromene-3-carbaldehyde
CID 130704898
2'-(chloromethyl)spiro[2,4-dihydrochromene-3,1'-cyclopropane]
CID 130840671

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid (CID 107902547) is 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid is O=C(O)C1(C/C=C/Cl)COc2ccccc2C1.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is RMSOYDLCRRFFKE-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-7-3-6-13(12(15)16)8-10-4-1-2-5-11(10)17-9-13/h1-5,7H,6,8-9H2,(H,15,16)/b7-3+.
What are the key properties of 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid?
3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 252.70 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enyl]-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 107902547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).