3-(4-butoxybenzoyl)-8-methoxychromen-2-one

C21H20O5 — CID 53353118

IUPAC3-(4-butoxybenzoyl)-8-methoxychromen-2-one
SMILESCCCCOc1ccc(C(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIInChI=1S/C21H20O5/c1-3-4-12-25-16-10-8-14(9-11-16)19(22)17-13-15-6-5-7-18(24-2)20(15)26-21(17)23/h5-11,13H,3-4,12H2,1-2H3
InChIKeyZZQPTTWNLACPJG-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.21
Rot. Bonds7

About 3-(4-butoxybenzoyl)-8-methoxychromen-2-one

3-(4-butoxybenzoyl)-8-methoxychromen-2-one (PubChem CID 53353118) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(4-butoxybenzoyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-butoxybenzoyl)-8-methoxychromen-2-one
PubChem CID53353118
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3-(4-butoxybenzoyl)-8-methoxychromen-2-one
SMILESCCCCOc1ccc(C(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIInChI=1S/C21H20O5/c1-3-4-12-25-16-10-8-14(9-11-16)19(22)17-13-15-6-5-7-18(24-2)20(15)26-21(17)23/h5-11,13H,3-4,12H2,1-2H3
InChIKeyZZQPTTWNLACPJG-UHFFFAOYSA-N
XLogP4.21
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.21
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

8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
CID 170307373
7,8-dimethoxy-3-(4-methoxybenzoyl)chromen-2-one
CID 154947659
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one
CID 3430818
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 4866241
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108585842
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
3-acetyl-8-ethoxychromen-2-one
CID 3266617
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4730149

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxybenzoyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(4-butoxybenzoyl)-8-methoxychromen-2-one (CID 53353118) is 3-(4-butoxybenzoyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(4-butoxybenzoyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(4-butoxybenzoyl)-8-methoxychromen-2-one is CCCCOc1ccc(C(=O)c2cc3cccc(OC)c3oc2=O)cc1.
What is the InChIKey of 3-(4-butoxybenzoyl)-8-methoxychromen-2-one?
The InChIKey is ZZQPTTWNLACPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-4-12-25-16-10-8-14(9-11-16)19(22)17-13-15-6-5-7-18(24-2)20(15)26-21(17)23/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 3-(4-butoxybenzoyl)-8-methoxychromen-2-one?
3-(4-butoxybenzoyl)-8-methoxychromen-2-one has a molecular weight of 352.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxybenzoyl)-8-methoxychromen-2-one is sourced from PubChem (CID 53353118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).