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

C22H22O6 — CID 19358658

IUPAC2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid
SMILESCCCCCOc1cc2c(=O)cc(-c3ccccc3)oc2cc1OCC(=O)O
InChIInChI=1S/C22H22O6/c1-2-3-7-10-26-20-11-16-17(23)12-18(15-8-5-4-6-9-15)28-19(16)13-21(20)27-14-22(24)25/h4-6,8-9,11-13H,2-3,7,10,14H2,1H3,(H,24,25)
InChIKeyHAPBULAFJYNCCL-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.49
Rot. Bonds9

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

2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid (PubChem CID 19358658) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid
PubChem CID19358658
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid
SMILESCCCCCOc1cc2c(=O)cc(-c3ccccc3)oc2cc1OCC(=O)O
InChIInChI=1S/C22H22O6/c1-2-3-7-10-26-20-11-16-17(23)12-18(15-8-5-4-6-9-15)28-19(16)13-21(20)27-14-22(24)25/h4-6,8-9,11-13H,2-3,7,10,14H2,1H3,(H,24,25)
InChIKeyHAPBULAFJYNCCL-UHFFFAOYSA-N
XLogP4.49
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid (CID 19358658) is 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid is CCCCCOc1cc2c(=O)cc(-c3ccccc3)oc2cc1OCC(=O)O.
What is the InChIKey of 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid?
The InChIKey is HAPBULAFJYNCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-2-3-7-10-26-20-11-16-17(23)12-18(15-8-5-4-6-9-15)28-19(16)13-21(20)27-14-22(24)25/h4-6,8-9,11-13H,2-3,7,10,14H2,1H3,(H,24,25).
What are the key properties of 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid?
2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid has a molecular weight of 382.41 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-6-pentoxy-2-phenylchromen-7-yl)oxyacetic acid is sourced from PubChem (CID 19358658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).