prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate

C23H22O5 — CID 4914747

IUPACprop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
SMILESC=CCOC(=O)COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
InChIInChI=1S/C23H22O5/c1-4-10-26-21(24)14-27-19-11-15(2)12-20-22(19)16(3)18(23(25)28-20)13-17-8-6-5-7-9-17/h4-9,11-12H,1,10,13-14H2,2-3H3
InChIKeyZGYLXQNVVRUVGT-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.11
Rot. Bonds7

About prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate

prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate (PubChem CID 4914747) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
PubChem CID4914747
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Nameprop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
SMILESC=CCOC(=O)COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
InChIInChI=1S/C23H22O5/c1-4-10-26-21(24)14-27-19-11-15(2)12-20-22(19)16(3)18(23(25)28-20)13-17-8-6-5-7-9-17/h4-9,11-12H,1,10,13-14H2,2-3H3
InChIKeyZGYLXQNVVRUVGT-UHFFFAOYSA-N
XLogP4.11
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
CID 91050170
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide
CID 24797726
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3771711
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575666
methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 974162
prop-2-enyl 2-(4-methyl-2-oxo-3-phenylchromen-7-yl)oxyacetate
CID 7198306
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 4869246

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate?
The IUPAC name of prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate (CID 4914747) is prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate.
What is the SMILES notation for prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate?
The canonical SMILES for prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate is C=CCOC(=O)COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12.
What is the InChIKey of prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate?
The InChIKey is ZGYLXQNVVRUVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-4-10-26-21(24)14-27-19-11-15(2)12-20-22(19)16(3)18(23(25)28-20)13-17-8-6-5-7-9-17/h4-9,11-12H,1,10,13-14H2,2-3H3.
What are the key properties of prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate?
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate has a molecular weight of 378.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate is sourced from PubChem (CID 4914747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).