(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C22H18O7 — CID 7551106

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)oc2ccccc12
InChIInChI=1S/C22H18O7/c1-25-12-17-16-5-3-4-6-18(16)29-21(17)22(24)27-11-13-9-20(23)28-19-10-14(26-2)7-8-15(13)19/h3-10H,11-12H2,1-2H3
InChIKeyAAVDJYKHZNTZKH-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.05
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7551106) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7551106
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)oc2ccccc12
InChIInChI=1S/C22H18O7/c1-25-12-17-16-5-3-4-6-18(16)29-21(17)22(24)27-11-13-9-20(23)28-19-10-14(26-2)7-8-15(13)19/h3-10H,11-12H2,1-2H3
InChIKeyAAVDJYKHZNTZKH-UHFFFAOYSA-N
XLogP4.05
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8858351
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
2-(4-methoxyphenoxy)ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550808
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2553210
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551642
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186889

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7551106) is (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)oc2ccccc12.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is AAVDJYKHZNTZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7/c1-25-12-17-16-5-3-4-6-18(16)29-21(17)22(24)27-11-13-9-20(23)28-19-10-14(26-2)7-8-15(13)19/h3-10H,11-12H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7551106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).