(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C30H26O6 — CID 3909133

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3oc4ccccc4c3COc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C30H26O6/c1-18(2)23-15-24-20(14-28(31)35-27(24)13-19(23)3)16-34-30(32)29-25(17-33-21-9-5-4-6-10-21)22-11-7-8-12-26(22)36-29/h4-15,18H,16-17H2,1-3H3
InChIKeyZSDJIGKJYCSLGZ-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.91
Rot. Bonds7

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 3909133) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID3909133
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3oc4ccccc4c3COc3ccccc3)c2cc1C(C)C
InChIInChI=1S/C30H26O6/c1-18(2)23-15-24-20(14-28(31)35-27(24)13-19(23)3)16-34-30(32)29-25(17-33-21-9-5-4-6-10-21)22-11-7-8-12-26(22)36-29/h4-15,18H,16-17H2,1-3H3
InChIKeyZSDJIGKJYCSLGZ-UHFFFAOYSA-N
XLogP6.91
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
CID 51174545
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551106
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 3909133) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3oc4ccccc4c3COc3ccccc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is ZSDJIGKJYCSLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6/c1-18(2)23-15-24-20(14-28(31)35-27(24)13-19(23)3)16-34-30(32)29-25(17-33-21-9-5-4-6-10-21)22-11-7-8-12-26(22)36-29/h4-15,18H,16-17H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3909133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).