methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate

C22H21ClO5 — CID 149119945

IUPACmethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C22H21ClO5/c1-3-4-16(11-22(24)25-2)15-5-8-18(9-6-15)26-13-19-14-27-20-10-7-17(23)12-21(20)28-19/h5-10,12,16,19H,11,13-14H2,1-2H3
InChIKeyQZHVNNMHTVSFJM-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.23
Rot. Bonds6

About methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate

methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate (PubChem CID 149119945) has the molecular formula C22H21ClO5 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate
PubChem CID149119945
Molecular FormulaC22H21ClO5
Molecular Weight400.86 g/mol
Exact Mass400.11
IUPAC Namemethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C22H21ClO5/c1-3-4-16(11-22(24)25-2)15-5-8-18(9-6-15)26-13-19-14-27-20-10-7-17(23)12-21(20)28-19/h5-10,12,16,19H,11,13-14H2,1-2H3
InChIKeyQZHVNNMHTVSFJM-UHFFFAOYSA-N
XLogP4.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate with MolForge

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Related Compounds

3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
CID 175212993
ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 175220190
(3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate
CID 157238528
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 155549391
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate?
The IUPAC name of methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate (CID 149119945) is methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1.
What is the InChIKey of methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate?
The InChIKey is QZHVNNMHTVSFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO5/c1-3-4-16(11-22(24)25-2)15-5-8-18(9-6-15)26-13-19-14-27-20-10-7-17(23)12-21(20)28-19/h5-10,12,16,19H,11,13-14H2,1-2H3.
What are the key properties of methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate?
methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate has a molecular weight of 400.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 149119945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).