(4-oxochromen-7-yl) 4-methoxybenzoate

C17H12O5 — CID 134096425

IUPAC(4-oxochromen-7-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)ccoc3c2)cc1
InChIInChI=1S/C17H12O5/c1-20-12-4-2-11(3-5-12)17(19)22-13-6-7-14-15(18)8-9-21-16(14)10-13/h2-10H,1H3
InChIKeyBSMMOYOJOWVKLQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.02
Rot. Bonds3

About (4-oxochromen-7-yl) 4-methoxybenzoate

(4-oxochromen-7-yl) 4-methoxybenzoate (PubChem CID 134096425) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (4-oxochromen-7-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(4-oxochromen-7-yl) 4-methoxybenzoate
PubChem CID134096425
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name(4-oxochromen-7-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)ccoc3c2)cc1
InChIInChI=1S/C17H12O5/c1-20-12-4-2-11(3-5-12)17(19)22-13-6-7-14-15(18)8-9-21-16(14)10-13/h2-10H,1H3
InChIKeyBSMMOYOJOWVKLQ-UHFFFAOYSA-N
XLogP3.02
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxochromen-7-yl) acetate
CID 20979816
(4-oxochromen-7-yl) 2,2-dimethylpropanoate
CID 135075316
7-methoxychromen-4-one;nonane
CID 175037162
(4-oxochromen-6-yl) acetate
CID 119082318
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
4-methoxy-N-(4-oxochromen-6-yl)benzamide
CID 22371111
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163172406
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836

Frequently Asked Questions

What is the IUPAC name of (4-oxochromen-7-yl) 4-methoxybenzoate?
The IUPAC name of (4-oxochromen-7-yl) 4-methoxybenzoate (CID 134096425) is (4-oxochromen-7-yl) 4-methoxybenzoate.
What is the SMILES notation for (4-oxochromen-7-yl) 4-methoxybenzoate?
The canonical SMILES for (4-oxochromen-7-yl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(=O)ccoc3c2)cc1.
What is the InChIKey of (4-oxochromen-7-yl) 4-methoxybenzoate?
The InChIKey is BSMMOYOJOWVKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-20-12-4-2-11(3-5-12)17(19)22-13-6-7-14-15(18)8-9-21-16(14)10-13/h2-10H,1H3.
What are the key properties of (4-oxochromen-7-yl) 4-methoxybenzoate?
(4-oxochromen-7-yl) 4-methoxybenzoate has a molecular weight of 296.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxochromen-7-yl) 4-methoxybenzoate is sourced from PubChem (CID 134096425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).