(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate

C25H22O6 — CID 5239294

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1OC
InChIInChI=1S/C25H22O6/c1-3-12-29-20-10-9-17(13-22(20)28-2)25(27)30-15-18-14-23(26)31-21-11-8-16-6-4-5-7-19(16)24(18)21/h4-11,13-14H,3,12,15H2,1-2H3
InChIKeyNZAXQSXVJAQLEE-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.10
Rot. Bonds7

About (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate (PubChem CID 5239294) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
PubChem CID5239294
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1OC
InChIInChI=1S/C25H22O6/c1-3-12-29-20-10-9-17(13-22(20)28-2)25(27)30-15-18-14-23(26)31-21-11-8-16-6-4-5-7-19(16)24(18)21/h4-11,13-14H,3,12,15H2,1-2H3
InChIKeyNZAXQSXVJAQLEE-UHFFFAOYSA-N
XLogP5.10
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
CID 2528551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808243

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate (CID 5239294) is (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cc1OC.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate?
The InChIKey is NZAXQSXVJAQLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c1-3-12-29-20-10-9-17(13-22(20)28-2)25(27)30-15-18-14-23(26)31-21-11-8-16-6-4-5-7-19(16)24(18)21/h4-11,13-14H,3,12,15H2,1-2H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate has a molecular weight of 418.45 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate is sourced from PubChem (CID 5239294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).