2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid

C17H22O5Si — CID 57363666

IUPAC2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
SMILESCOc1ccc2c(C(CC[Si](C)(C)C)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C17H22O5Si/c1-21-11-5-6-12-14(10-16(18)22-15(12)9-11)13(17(19)20)7-8-23(2,3)4/h5-6,9-10,13H,7-8H2,1-4H3,(H,19,20)
InChIKeyDOYWADWJNLMULF-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.70
Rot. Bonds6

About 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid

2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid (PubChem CID 57363666) has the molecular formula C17H22O5Si and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
PubChem CID57363666
Molecular FormulaC17H22O5Si
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
SMILESCOc1ccc2c(C(CC[Si](C)(C)C)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C17H22O5Si/c1-21-11-5-6-12-14(10-16(18)22-15(12)9-11)13(17(19)20)7-8-23(2,3)4/h5-6,9-10,13H,7-8H2,1-4H3,(H,19,20)
InChIKeyDOYWADWJNLMULF-UHFFFAOYSA-N
XLogP3.70
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(2S)-2,6-diaminohexanoic acid;2-(7-methoxy-2-oxochromen-4-yl)acetic acid
CID 161200338
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid
CID 151741693
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one
CID 164525432
7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one
CID 178110195

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid?
The IUPAC name of 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid (CID 57363666) is 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid.
What is the SMILES notation for 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid?
The canonical SMILES for 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid is COc1ccc2c(C(CC[Si](C)(C)C)C(=O)O)cc(=O)oc2c1.
What is the InChIKey of 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid?
The InChIKey is DOYWADWJNLMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5Si/c1-21-11-5-6-12-14(10-16(18)22-15(12)9-11)13(17(19)20)7-8-23(2,3)4/h5-6,9-10,13H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid?
2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid has a molecular weight of 334.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid is sourced from PubChem (CID 57363666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).