(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate

C21H20O6 — CID 7229879

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C21H20O6/c1-3-18(26-15-7-5-4-6-8-15)21(23)25-13-14-11-20(22)27-19-12-16(24-2)9-10-17(14)19/h4-12,18H,3,13H2,1-2H3/t18-/m0/s1
InChIKeySXQCNEZIZGSCMO-SFHVURJKSA-N
MW368.39 g/mol
LogP3.70
Rot. Bonds7

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

(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate (PubChem CID 7229879) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
PubChem CID7229879
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C21H20O6/c1-3-18(26-15-7-5-4-6-8-15)21(23)25-13-14-11-20(22)27-19-12-16(24-2)9-10-17(14)19/h4-12,18H,3,13H2,1-2H3/t18-/m0/s1
InChIKeySXQCNEZIZGSCMO-SFHVURJKSA-N
XLogP3.70
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
(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 2-phenylsulfanylacetate
CID 4544422
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 23736487
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate (CID 7229879) is (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate is CC[C@H](Oc1ccccc1)C(=O)OCc1cc(=O)oc2cc(OC)ccc12.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate?
The InChIKey is SXQCNEZIZGSCMO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20O6/c1-3-18(26-15-7-5-4-6-8-15)21(23)25-13-14-11-20(22)27-19-12-16(24-2)9-10-17(14)19/h4-12,18H,3,13H2,1-2H3/t18-/m0/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate?
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate has a molecular weight of 368.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate is sourced from PubChem (CID 7229879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).