2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate

C23H23O5- — CID 7150050

IUPAC2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate
SMILESCCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)[O-]
InChIInChI=1S/C23H24O5/c1-2-3-4-6-11-17-12-19-18(16-9-7-5-8-10-16)13-23(26)28-21(19)14-20(17)27-15-22(24)25/h5,7-10,12-14H,2-4,6,11,15H2,1H3,(H,24,25)/p-1
InChIKeyHLGNZLASKJTZFQ-UHFFFAOYSA-M
MW379.43 g/mol
LogP3.71
Rot. Bonds9

About 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate

2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate (PubChem CID 7150050) has the molecular formula C23H23O5- and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate.

Molecular Properties

Compound Name2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate
PubChem CID7150050
Molecular FormulaC23H23O5-
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate
SMILESCCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)[O-]
InChIInChI=1S/C23H24O5/c1-2-3-4-6-11-17-12-19-18(16-9-7-5-8-10-16)13-23(26)28-21(19)14-20(17)27-15-22(24)25/h5,7-10,12-14H,2-4,6,11,15H2,1H3,(H,24,25)/p-1
InChIKeyHLGNZLASKJTZFQ-UHFFFAOYSA-M
XLogP3.71
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid
CID 3664205
2-(2-oxo-4-phenyl-6-propylchromen-7-yl)oxyacetamide
CID 166604353
7-ethoxy-6-ethyl-4-phenylchromen-2-one
CID 2888002
7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
CID 134912197
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4911631
N-(butylcarbamoyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 8636135
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4910456
tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988856
N-[(2R)-1-hydroxypropan-2-yl]-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 100906391
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 100905721
2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 5161769
4-(4-butoxyphenyl)chromen-2-one
CID 102166344

Frequently Asked Questions

What is the IUPAC name of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate?
The IUPAC name of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate (CID 7150050) is 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate.
What is the SMILES notation for 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate?
The canonical SMILES for 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate is CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)[O-].
What is the InChIKey of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate?
The InChIKey is HLGNZLASKJTZFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24O5/c1-2-3-4-6-11-17-12-19-18(16-9-7-5-8-10-16)13-23(26)28-21(19)14-20(17)27-15-22(24)25/h5,7-10,12-14H,2-4,6,11,15H2,1H3,(H,24,25)/p-1.
What are the key properties of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate?
2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate has a molecular weight of 379.43 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate is sourced from PubChem (CID 7150050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).