(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C20H17ClO4 — CID 7920913

IUPAC(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO4/c1-12(2)19(14-3-7-15(21)8-4-14)20(23)24-16-9-5-13-6-10-18(22)25-17(13)11-16/h3-12,19H,1-2H3/t19-/m0/s1
InChIKeyNYJWAILZZVAZQV-IBGZPJMESA-N
MW356.81 g/mol
LogP4.79
Rot. Bonds4

About (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate

(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7920913) has the molecular formula C20H17ClO4 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7920913
Molecular FormulaC20H17ClO4
Molecular Weight356.81 g/mol
Exact Mass356.08
IUPAC Name(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO4/c1-12(2)19(14-3-7-15(21)8-4-14)20(23)24-16-9-5-13-6-10-18(22)25-17(13)11-16/h3-12,19H,1-2H3/t19-/m0/s1
InChIKeyNYJWAILZZVAZQV-IBGZPJMESA-N
XLogP4.79
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647
(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
CID 7920894
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
CID 16550575
7-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]chromen-2-one
CID 7565097
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) butanoate
CID 781717
[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7931102
pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
CID 174421603

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7920913) is (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1.
What is the InChIKey of (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is NYJWAILZZVAZQV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClO4/c1-12(2)19(14-3-7-15(21)8-4-14)20(23)24-16-9-5-13-6-10-18(22)25-17(13)11-16/h3-12,19H,1-2H3/t19-/m0/s1.
What are the key properties of (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 356.81 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7920913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).