(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate

C20H20O5 — CID 102080102

IUPAC(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)O3)cc1
InChIInChI=1S/C20H20O5/c1-2-3-12-23-16-7-4-14(5-8-16)20(22)24-17-9-10-18-15(13-17)6-11-19(21)25-18/h4-5,7-10,13H,2-3,6,11-12H2,1H3
InChIKeyGEEBWHZETCYPHF-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.94
Rot. Bonds6

About (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate

(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate (PubChem CID 102080102) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate
PubChem CID102080102
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)O3)cc1
InChIInChI=1S/C20H20O5/c1-2-3-12-23-16-7-4-14(5-8-16)20(22)24-17-9-10-18-15(13-17)6-11-19(21)25-18/h4-5,7-10,13H,2-3,6,11-12H2,1H3
InChIKeyGEEBWHZETCYPHF-UHFFFAOYSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3H-1-benzofuran-6-yl) 4-(4-hexoxyphenyl)benzoate
CID 101384239
(2-oxo-3H-1-benzofuran-6-yl) 4-(4-heptoxyphenyl)benzoate
CID 101384238
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(4-methylphenyl) 4-butoxybenzoate
CID 23011518

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate?
The IUPAC name of (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate (CID 102080102) is (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate.
What is the SMILES notation for (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate?
The canonical SMILES for (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)O3)cc1.
What is the InChIKey of (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate?
The InChIKey is GEEBWHZETCYPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-3-12-23-16-7-4-14(5-8-16)20(22)24-17-9-10-18-15(13-17)6-11-19(21)25-18/h4-5,7-10,13H,2-3,6,11-12H2,1H3.
What are the key properties of (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate?
(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate has a molecular weight of 340.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate is sourced from PubChem (CID 102080102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).