CID 177038677

C18H24BO5 — CID 177038677

IUPAC—
SMILESCCOC(=O)c1c(C)oc2ccc([B]OC(C)(C)C(C)(C)O)cc12
InChIInChI=1S/C18H24BO5/c1-7-22-16(20)15-11(2)23-14-9-8-12(10-13(14)15)19-24-18(5,6)17(3,4)21/h8-10,21H,7H2,1-6H3
InChIKeyBFNQWEBSVATCQW-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.73
Rot. Bonds6

About CID 177038677

CID 177038677 (PubChem CID 177038677) has the molecular formula C18H24BO5 and a molecular weight of 331.20 g/mol.

Molecular Properties

Compound NameCID 177038677
PubChem CID177038677
Molecular FormulaC18H24BO5
Molecular Weight331.20 g/mol
Exact Mass331.17
IUPAC Name—
SMILESCCOC(=O)c1c(C)oc2ccc([B]OC(C)(C)C(C)(C)O)cc12
InChIInChI=1S/C18H24BO5/c1-7-22-16(20)15-11(2)23-14-9-8-12(10-13(14)15)19-24-18(5,6)17(3,4)21/h8-10,21H,7H2,1-6H3
InChIKeyBFNQWEBSVATCQW-UHFFFAOYSA-N
XLogP2.73
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.73
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

ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
ethyl 5-[acetyl-(2,4-dimethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992525
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl 5-[3-(furan-2-yl)prop-2-enoyloxy]-2-methyl-1-benzofuran-3-carboxylate
CID 5000836
ethane;ethyl 5-(cyclobutylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 170599447
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239

Frequently Asked Questions

What is the IUPAC name of CID 177038677?
The IUPAC name of CID 177038677 (CID 177038677) is not available.
What is the SMILES notation for CID 177038677?
The canonical SMILES for CID 177038677 is CCOC(=O)c1c(C)oc2ccc([B]OC(C)(C)C(C)(C)O)cc12.
What is the InChIKey of CID 177038677?
The InChIKey is BFNQWEBSVATCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BO5/c1-7-22-16(20)15-11(2)23-14-9-8-12(10-13(14)15)19-24-18(5,6)17(3,4)21/h8-10,21H,7H2,1-6H3.
What are the key properties of CID 177038677?
CID 177038677 has a molecular weight of 331.20 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177038677 is sourced from PubChem (CID 177038677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).