4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one

C27H29NO5 — CID 52905097

IUPAC4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one
SMILESC=C(C)COc1ccc2c(C)c(CCC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)oc2c1
InChIInChI=1S/C27H29NO5/c1-18(2)17-32-21-9-10-22-19(3)23(27(30)33-24(22)15-21)11-12-26(29)28-13-14-31-25(16-28)20-7-5-4-6-8-20/h4-10,15,25H,1,11-14,16-17H2,2-3H3/t25-/m1/s1
InChIKeyWESAQTPLXOWFLX-RUZDIDTESA-N
MW447.53 g/mol
LogP4.59
Rot. Bonds7

About 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one

4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one (PubChem CID 52905097) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one
PubChem CID52905097
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one
SMILESC=C(C)COc1ccc2c(C)c(CCC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)oc2c1
InChIInChI=1S/C27H29NO5/c1-18(2)17-32-21-9-10-22-19(3)23(27(30)33-24(22)15-21)11-12-26(29)28-13-14-31-25(16-28)20-7-5-4-6-8-20/h4-10,15,25H,1,11-14,16-17H2,2-3H3/t25-/m1/s1
InChIKeyWESAQTPLXOWFLX-RUZDIDTESA-N
XLogP4.59
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.59
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

1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate
CID 8016248
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide
CID 45371136
2-(4-methoxyphenoxy)-1-[(2S)-2-phenylmorpholin-4-yl]ethanone
CID 25281339
2-(4-methoxyphenoxy)-1-[(2R)-2-phenylmorpholin-4-yl]ethanone
CID 25281342
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 71700852
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
2-(4-methylphenoxy)-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]acetamide
CID 16894912
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 71707666
2-(3-methylphenoxy)-N-[2-oxo-2-[(2S)-2-phenylmorpholin-4-yl]ethyl]acetamide
CID 30851152

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one?
The IUPAC name of 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one (CID 52905097) is 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one.
What is the SMILES notation for 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one?
The canonical SMILES for 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one is C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)oc2c1.
What is the InChIKey of 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one?
The InChIKey is WESAQTPLXOWFLX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29NO5/c1-18(2)17-32-21-9-10-22-19(3)23(27(30)33-24(22)15-21)11-12-26(29)28-13-14-31-25(16-28)20-7-5-4-6-8-20/h4-10,15,25H,1,11-14,16-17H2,2-3H3/t25-/m1/s1.
What are the key properties of 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one?
4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one has a molecular weight of 447.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one is sourced from PubChem (CID 52905097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).