2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid

C23H24O5 — CID 3664205

IUPAC2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid
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)
InChIKeyHLGNZLASKJTZFQ-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.05
Rot. Bonds9

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

2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid (PubChem CID 3664205) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid
PubChem CID3664205
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid
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)
InChIKeyHLGNZLASKJTZFQ-UHFFFAOYSA-N
XLogP5.05
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)oxyacetate
CID 7150050
2-(2-oxo-4-phenyl-6-propylchromen-7-yl)oxyacetamide
CID 166604353
7-ethoxy-6-ethyl-4-phenylchromen-2-one
CID 2888002
2-(2-dodecylphenoxy)acetic acid
CID 572415
7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
CID 134912197
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4911631
2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid
CID 19358658
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-(butylcarbamoyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 8636135
N-[(2R)-1-hydroxypropan-2-yl]-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 100906391

Frequently Asked Questions

What is the IUPAC name of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid (CID 3664205) is 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid is CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)O.
What is the InChIKey of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid?
The InChIKey is HLGNZLASKJTZFQ-UHFFFAOYSA-N. 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).
What are the key properties of 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid?
2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid has a molecular weight of 380.44 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid is sourced from PubChem (CID 3664205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).