N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H19NO5 — CID 28671045

IUPACN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19NO5/c1-13-2-3-14(18-7-5-16(12-23)27-18)10-17(13)22-21(24)15-4-6-19-20(11-15)26-9-8-25-19/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,24)
InChIKeyYTIYTQPGIGDEHR-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.77
Rot. Bonds4

About N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 28671045) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID28671045
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19NO5/c1-13-2-3-14(18-7-5-16(12-23)27-18)10-17(13)22-21(24)15-4-6-19-20(11-15)26-9-8-25-19/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,24)
InChIKeyYTIYTQPGIGDEHR-UHFFFAOYSA-N
XLogP3.77
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28671053
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methylbenzamide
CID 28666706
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 28670975
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 28671312
5-bromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]pyridine-3-carboxamide
CID 28675294
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 28670990
N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1362957
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-4-methylbenzamide
CID 28666764
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687668
N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 10296857

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 28671045) is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YTIYTQPGIGDEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13-2-3-14(18-7-5-16(12-23)27-18)10-17(13)22-21(24)15-4-6-19-20(11-15)26-9-8-25-19/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,24).
What are the key properties of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 28671045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).