6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

C19H23ClO5 — CID 123519329

IUPAC6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC=C(Cl)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIInChI=1S/C19H23ClO5/c1-10(20)6-7-15(21)24-16-11(2)12(3)17-14(13(16)4)8-9-19(5,25-17)18(22)23/h1,6-9H2,2-5H3,(H,22,23)
InChIKeyKLHXKKSJVHTKDG-UHFFFAOYSA-N
MW366.84 g/mol
LogP4.22
Rot. Bonds5

About 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 123519329) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID123519329
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESC=C(Cl)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIInChI=1S/C19H23ClO5/c1-10(20)6-7-15(21)24-16-11(2)12(3)17-14(13(16)4)8-9-19(5,25-17)18(22)23/h1,6-9H2,2-5H3,(H,22,23)
InChIKeyKLHXKKSJVHTKDG-UHFFFAOYSA-N
XLogP4.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 123364993
(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 163672835
(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium
CID 163585580
4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione
CID 160794707
methyl 2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromene-2-carboxylate
CID 14329710
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19024073
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol
CID 158463704
1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
CID 71715415
2,8-dimethyl-5,7-di(propan-2-yl)-3,4-dihydrochromene-2-carboxylic acid
CID 150960927
methyl 4-[(2R)-6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]butanoate
CID 134972783
[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 10872513

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (CID 123519329) is 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is C=C(Cl)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2.
What is the InChIKey of 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is KLHXKKSJVHTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO5/c1-10(20)6-7-15(21)24-16-11(2)12(3)17-14(13(16)4)8-9-19(5,25-17)18(22)23/h1,6-9H2,2-5H3,(H,22,23).
What are the key properties of 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 366.84 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 123519329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).