7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one

C18H24BNO4 — CID 170806948

IUPAC7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)OCCC3=O)CN)OC1(C)C
InChIInChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)13(11-20)9-12-5-6-14-15(21)7-8-22-16(14)10-12/h5-6,9-10H,7-8,11,20H2,1-4H3
InChIKeyXIZBIFITTYGCRL-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.63
Rot. Bonds3

About 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one

7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one (PubChem CID 170806948) has the molecular formula C18H24BNO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
PubChem CID170806948
Molecular FormulaC18H24BNO4
Molecular Weight329.21 g/mol
Exact Mass329.18
IUPAC Name7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)OCCC3=O)CN)OC1(C)C
InChIInChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)13(11-20)9-12-5-6-14-15(21)7-8-22-16(14)10-12/h5-6,9-10H,7-8,11,20H2,1-4H3
InChIKeyXIZBIFITTYGCRL-UHFFFAOYSA-N
XLogP2.63
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
CID 170802061
7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one
CID 170806950
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one
CID 170806552
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methylphenyl]ethanone
CID 170806653
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
3-[4-(2-methylpropyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806568
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]methanol
CID 170806243
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzaldehyde
CID 170806599
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
CID 170806634

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one (CID 170806948) is 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one is CC1(C)OB(C(=Cc2ccc3c(c2)OCCC3=O)CN)OC1(C)C.
What is the InChIKey of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
The InChIKey is XIZBIFITTYGCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)13(11-20)9-12-5-6-14-15(21)7-8-22-16(14)10-12/h5-6,9-10H,7-8,11,20H2,1-4H3.
What are the key properties of 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one has a molecular weight of 329.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 170806948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).