(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate

C21H20O6 — CID 102494277

IUPAC(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
SMILESCOCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C21H20O6/c1-24-12-2-3-13-25-17-7-4-15(5-8-17)21(23)26-18-9-10-19-16(14-18)6-11-20(22)27-19/h4-11,14H,2-3,12-13H2,1H3
InChIKeyXUQOLGQYBICGJQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.82
Rot. Bonds8

About (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate

(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate (PubChem CID 102494277) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate.

Molecular Properties

Compound Name(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
PubChem CID102494277
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
SMILESCOCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C21H20O6/c1-24-12-2-3-13-25-17-7-4-15(5-8-17)21(23)26-18-9-10-19-16(14-18)6-11-20(22)27-19/h4-11,14H,2-3,12-13H2,1H3
InChIKeyXUQOLGQYBICGJQ-UHFFFAOYSA-N
XLogP3.82
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-6-yl) 4-hexoxybenzoate
CID 101271513
(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate
CID 101397951
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate
CID 59271098
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 3518185
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012902
N-hydroxy-6-(2-oxochromen-6-yl)oxyhexanamide
CID 86580851
6-(2-oxopropoxy)chromen-2-one
CID 58420964

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate?
The IUPAC name of (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate (CID 102494277) is (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate.
What is the SMILES notation for (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate?
The canonical SMILES for (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate is COCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate?
The InChIKey is XUQOLGQYBICGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-24-12-2-3-13-25-17-7-4-15(5-8-17)21(23)26-18-9-10-19-16(14-18)6-11-20(22)27-19/h4-11,14H,2-3,12-13H2,1H3.
What are the key properties of (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate?
(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate has a molecular weight of 368.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate is sourced from PubChem (CID 102494277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).