hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate

C12H13FO4 — CID 19094454

IUPAChydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCC1CC(C(=O)OCO)c2cc(F)ccc2O1
InChIInChI=1S/C12H13FO4/c1-7-4-10(12(15)16-6-14)9-5-8(13)2-3-11(9)17-7/h2-3,5,7,10,14H,4,6H2,1H3
InChIKeySEFGOVZELJOKDM-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.57
Rot. Bonds2

About hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate

hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 19094454) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID19094454
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namehydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCC1CC(C(=O)OCO)c2cc(F)ccc2O1
InChIInChI=1S/C12H13FO4/c1-7-4-10(12(15)16-6-14)9-5-8(13)2-3-11(9)17-7/h2-3,5,7,10,14H,4,6H2,1H3
InChIKeySEFGOVZELJOKDM-UHFFFAOYSA-N
XLogP1.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
CID 70411227
methyl 6-fluoro-3,4-dihydro-2H-chromene-4-carboxylate
CID 14986536
4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 119027398
(4S)-2-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948099
6-fluoro-3,4-dihydro-2H-1,2-benzoxazine-4-carboxamide
CID 68720807
(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 170903944
ethyl 2-[(2R,4R)-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate
CID 14773401
3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
CID 70411284
ethyl 7-fluoro-1,2-dihydronaphthalene-1-carboxylate
CID 11127798
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
(2S)-6-fluoro-2-methyl-2,3-dihydrochromen-4-one
CID 7016138
(4R)-6-fluoro-2-(1-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104948407

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate (CID 19094454) is hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate is CC1CC(C(=O)OCO)c2cc(F)ccc2O1.
What is the InChIKey of hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is SEFGOVZELJOKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-7-4-10(12(15)16-6-14)9-5-8(13)2-3-11(9)17-7/h2-3,5,7,10,14H,4,6H2,1H3.
What are the key properties of hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 240.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 6-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 19094454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).