[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H15ClO4 — CID 7841856

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C17H15ClO4/c1-11(13-4-2-3-5-14(13)18)22-17(19)12-6-7-15-16(10-12)21-9-8-20-15/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyMRSFAKDRFCVUTA-NSHDSACASA-N
MW318.76 g/mol
LogP4.03
Rot. Bonds3

About [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7841856) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7841856
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C17H15ClO4/c1-11(13-4-2-3-5-14(13)18)22-17(19)12-6-7-15-16(10-12)21-9-8-20-15/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyMRSFAKDRFCVUTA-NSHDSACASA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
CID 18192610
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580128
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7841856) is [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is MRSFAKDRFCVUTA-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClO4/c1-11(13-4-2-3-5-14(13)18)22-17(19)12-6-7-15-16(10-12)21-9-8-20-15/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7841856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).