7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one

C23H27BO6 — CID 156870862

IUPAC7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(COc2ccc3c(c2B2OC(C)(C)C(C)(C)O2)OCCC3=O)cc1
InChIInChI=1S/C23H27BO6/c1-22(2)23(3,4)30-24(29-22)20-19(11-10-17-18(25)12-13-27-21(17)20)28-14-15-6-8-16(26-5)9-7-15/h6-11H,12-14H2,1-5H3
InChIKeyQFUDETQYZYZIPS-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.54
Rot. Bonds5

About 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one

7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one (PubChem CID 156870862) has the molecular formula C23H27BO6 and a molecular weight of 410.28 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
PubChem CID156870862
Molecular FormulaC23H27BO6
Molecular Weight410.28 g/mol
Exact Mass410.19
IUPAC Name7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(COc2ccc3c(c2B2OC(C)(C)C(C)(C)O2)OCCC3=O)cc1
InChIInChI=1S/C23H27BO6/c1-22(2)23(3,4)30-24(29-22)20-19(11-10-17-18(25)12-13-27-21(17)20)28-14-15-6-8-16(26-5)9-7-15/h6-11H,12-14H2,1-5H3
InChIKeyQFUDETQYZYZIPS-UHFFFAOYSA-N
XLogP3.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-7-[(4-methoxyphenyl)methoxy]-2,3-dihydrochromen-4-one
CID 135373685
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
7-[(2,6-dimethyl-4-pyridinyl)methoxy]-8-methyl-2,3-dihydrochromen-4-one
CID 156871495
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
CID 67283188
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336
2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 162533057
7-[[4-[(4-methoxyphenyl)methoxy]phenyl]-pyridin-4-ylmethoxy]-2,3-dihydrochromen-4-one
CID 156870991
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 90064800
4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123913213

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one (CID 156870862) is 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one is COc1ccc(COc2ccc3c(c2B2OC(C)(C)C(C)(C)O2)OCCC3=O)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
The InChIKey is QFUDETQYZYZIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BO6/c1-22(2)23(3,4)30-24(29-22)20-19(11-10-17-18(25)12-13-27-21(17)20)28-14-15-6-8-16(26-5)9-7-15/h6-11H,12-14H2,1-5H3.
What are the key properties of 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one has a molecular weight of 410.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 156870862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).