(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate

C21H20O5 — CID 7227766

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
SMILESCOc1ccc2c(COC(=O)C[C@H](C)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-14(15-6-4-3-5-7-15)10-20(22)25-13-16-11-21(23)26-19-12-17(24-2)8-9-18(16)19/h3-9,11-12,14H,10,13H2,1-2H3/t14-/m0/s1
InChIKeySKYAZZTXADBLNZ-AWEZNQCLSA-N
MW352.39 g/mol
LogP4.04
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate

(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate (PubChem CID 7227766) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
PubChem CID7227766
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
SMILESCOc1ccc2c(COC(=O)C[C@H](C)c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-14(15-6-4-3-5-7-15)10-20(22)25-13-16-11-21(23)26-19-12-17(24-2)8-9-18(16)19/h3-9,11-12,14H,10,13H2,1-2H3/t14-/m0/s1
InChIKeySKYAZZTXADBLNZ-AWEZNQCLSA-N
XLogP4.04
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate (CID 7227766) is (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate is COc1ccc2c(COC(=O)C[C@H](C)c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate?
The InChIKey is SKYAZZTXADBLNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20O5/c1-14(15-6-4-3-5-7-15)10-20(22)25-13-16-11-21(23)26-19-12-17(24-2)8-9-18(16)19/h3-9,11-12,14H,10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate?
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate has a molecular weight of 352.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate is sourced from PubChem (CID 7227766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).