methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate

C26H21ClO5 — CID 42235094

IUPACmethyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl)c1ccccc1
InChIInChI=1S/C26H21ClO5/c1-16-19-14-21(27)23(31-24(26(29)30-2)18-11-7-4-8-12-18)15-22(19)32-25(28)20(16)13-17-9-5-3-6-10-17/h3-12,14-15,24H,13H2,1-2H3/t24-/m0/s1
InChIKeyWTRZDAIVJOLJNV-DEOSSOPVSA-N
MW448.90 g/mol
LogP5.64
Rot. Bonds6

About methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate

methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate (PubChem CID 42235094) has the molecular formula C26H21ClO5 and a molecular weight of 448.90 g/mol. Its IUPAC name is methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
PubChem CID42235094
Molecular FormulaC26H21ClO5
Molecular Weight448.90 g/mol
Exact Mass448.11
IUPAC Namemethyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl)c1ccccc1
InChIInChI=1S/C26H21ClO5/c1-16-19-14-21(27)23(31-24(26(29)30-2)18-11-7-4-8-12-18)15-22(19)32-25(28)20(16)13-17-9-5-3-6-10-17/h3-12,14-15,24H,13H2,1-2H3/t24-/m0/s1
InChIKeyWTRZDAIVJOLJNV-DEOSSOPVSA-N
XLogP5.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.90
LogP ≤ 55.64
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

3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345390
methyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 4914802
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
CID 2939978
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 2045768
methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3738466
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate (CID 42235094) is methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate is COC(=O)[C@@H](Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The InChIKey is WTRZDAIVJOLJNV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21ClO5/c1-16-19-14-21(27)23(31-24(26(29)30-2)18-11-7-4-8-12-18)15-22(19)32-25(28)20(16)13-17-9-5-3-6-10-17/h3-12,14-15,24H,13H2,1-2H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate has a molecular weight of 448.90 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate is sourced from PubChem (CID 42235094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).