[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate

C25H27NO5 — CID 41062397

IUPAC[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](C)CCc3ccccc3)c(C)c12
InChIInChI=1S/C25H27NO5/c1-15-12-21(30-18(4)27)24-17(3)20(25(29)31-22(24)13-15)14-23(28)26-16(2)10-11-19-8-6-5-7-9-19/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,26,28)/t16-/m1/s1
InChIKeyXGUKEKIFZPZYHA-MRXNPFEDSA-N
MW421.49 g/mol
LogP4.02
Rot. Bonds7

About [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate

[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate (PubChem CID 41062397) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate.

Molecular Properties

Compound Name[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
PubChem CID41062397
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](C)CCc3ccccc3)c(C)c12
InChIInChI=1S/C25H27NO5/c1-15-12-21(30-18(4)27)24-17(3)20(25(29)31-22(24)13-15)14-23(28)26-16(2)10-11-19-8-6-5-7-9-19/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,26,28)/t16-/m1/s1
InChIKeyXGUKEKIFZPZYHA-MRXNPFEDSA-N
XLogP4.02
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 4869246
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 4914133
2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 73256098
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide
CID 4967829
2-(6-methyl-1-benzofuran-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4877348
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575666
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6352141
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-4-(furan-2-yl)butan-2-yl]acetamide
CID 40816601
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
CID 40816600
(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-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate?
The IUPAC name of [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate (CID 41062397) is [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate.
What is the SMILES notation for [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate?
The canonical SMILES for [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate is CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](C)CCc3ccccc3)c(C)c12.
What is the InChIKey of [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate?
The InChIKey is XGUKEKIFZPZYHA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15-12-21(30-18(4)27)24-17(3)20(25(29)31-22(24)13-15)14-23(28)26-16(2)10-11-19-8-6-5-7-9-19/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,26,28)/t16-/m1/s1.
What are the key properties of [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate?
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate has a molecular weight of 421.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate is sourced from PubChem (CID 41062397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).