(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C25H27NO6 — CID 71950316

IUPAC(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12
InChIInChI=1S/C25H27NO6/c1-5-16(3)23(26-25(29)30-14-18-9-7-6-8-10-18)24(28)32-20-12-15(2)11-19-22(20)17(4)13-21(27)31-19/h6-13,16,23H,5,14H2,1-4H3,(H,26,29)
InChIKeyIYBSTHMSWBMYDF-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.66
Rot. Bonds7

About (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 71950316) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID71950316
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12
InChIInChI=1S/C25H27NO6/c1-5-16(3)23(26-25(29)30-14-18-9-7-6-8-10-18)24(28)32-20-12-15(2)11-19-22(20)17(4)13-21(27)31-19/h6-13,16,23H,5,14H2,1-4H3,(H,26,29)
InChIKeyIYBSTHMSWBMYDF-UHFFFAOYSA-N
XLogP4.66
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5189614
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4219957
(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3788887
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173276498
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 71950316) is (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12.
What is the InChIKey of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is IYBSTHMSWBMYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-5-16(3)23(26-25(29)30-14-18-9-7-6-8-10-18)24(28)32-20-12-15(2)11-19-22(20)17(4)13-21(27)31-19/h6-13,16,23H,5,14H2,1-4H3,(H,26,29).
What are the key properties of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 437.49 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 71950316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).