methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate

C19H17ClO4 — CID 132602979

IUPACmethyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cl)cc1)C1OCCc2ccccc21
InChIInChI=1S/C19H17ClO4/c1-23-19(22)16(17(21)13-6-8-14(20)9-7-13)18-15-5-3-2-4-12(15)10-11-24-18/h2-9,16,18H,10-11H2,1H3
InChIKeyVXSDSQJMRCJPJV-UHFFFAOYSA-N
MW344.79 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate

methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate (PubChem CID 132602979) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate
PubChem CID132602979
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Namemethyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cl)cc1)C1OCCc2ccccc21
InChIInChI=1S/C19H17ClO4/c1-23-19(22)16(17(21)13-6-8-14(20)9-7-13)18-15-5-3-2-4-12(15)10-11-24-18/h2-9,16,18H,10-11H2,1H3
InChIKeyVXSDSQJMRCJPJV-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 132602980
(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105094079
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105085210
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75519831
N-[(4-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 126788961
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105173580
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
[1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxyethyl]hydrazine
CID 105321323

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate (CID 132602979) is methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate is COC(=O)C(C(=O)c1ccc(Cl)cc1)C1OCCc2ccccc21.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate?
The InChIKey is VXSDSQJMRCJPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4/c1-23-19(22)16(17(21)13-6-8-14(20)9-7-13)18-15-5-3-2-4-12(15)10-11-24-18/h2-9,16,18H,10-11H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate has a molecular weight of 344.79 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)-3-oxopropanoate is sourced from PubChem (CID 132602979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).