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

C18H15ClO5 — CID 7416990

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO5/c1-11(17(20)12-2-5-14(19)6-3-12)24-18(21)13-4-7-15-16(10-13)23-9-8-22-15/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyDQTWWVBWARXDIN-NSHDSACASA-N
MW346.77 g/mol
LogP3.54
Rot. Bonds4

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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7416990) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7416990
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO5/c1-11(17(20)12-2-5-14(19)6-3-12)24-18(21)13-4-7-15-16(10-13)23-9-8-22-15/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyDQTWWVBWARXDIN-NSHDSACASA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 31570446
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8564986
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580128
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4026490
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260883
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 46616954

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7416990) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is DQTWWVBWARXDIN-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClO5/c1-11(17(20)12-2-5-14(19)6-3-12)24-18(21)13-4-7-15-16(10-13)23-9-8-22-15/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 346.77 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7416990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).