2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde

C18H15NO3 — CID 54032671

IUPAC2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde
SMILESCc1c(N2CCOc3ccccc32)oc2ccc(C=O)cc12
InChIInChI=1S/C18H15NO3/c1-12-14-10-13(11-20)6-7-16(14)22-18(12)19-8-9-21-17-5-3-2-4-15(17)19/h2-7,10-11H,8-9H2,1H3
InChIKeyLGSGPOHVTPNDQO-UHFFFAOYSA-N
MW293.32 g/mol
LogP4.08
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde

2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde (PubChem CID 54032671) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde
PubChem CID54032671
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde
SMILESCc1c(N2CCOc3ccccc32)oc2ccc(C=O)cc12
InChIInChI=1S/C18H15NO3/c1-12-14-10-13(11-20)6-7-16(14)22-18(12)19-8-9-21-17-5-3-2-4-15(17)19/h2-7,10-11H,8-9H2,1H3
InChIKeyLGSGPOHVTPNDQO-UHFFFAOYSA-N
XLogP4.08
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((3-Methyl-1-benzofuran-2-YL)carbonyl)-1,2,3,4-tetrahydroquinoline
CID 888386
2-(6-Methyl-1-benzofuran-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2546081
1-(2-Methoxyphenyl)-4-[(3,5,6-trimethyl-1-benzofuran-2-yl)carbonyl]piperazine
CID 1034153
N-[4-(dimethylamino)benzyl]-5-ethyl-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 16013259
1-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 44278986
N-(2-ethoxyphenyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 2225875
[4-(2-Methoxyphenyl)piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 2999788
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-(5-methyl-1-benzofuran-3-yl)ethanone
CID 16012823
[4-(3-Methylbenzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidino-methanone
CID 16324804
[3-(Furan-2-yl)phenyl]-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 24817495
N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]dibenzofuran-2-carboxamide
CID 44416817
1-[2-(1-Benzofuran-3-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 145980892

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde (CID 54032671) is 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde is Cc1c(N2CCOc3ccccc32)oc2ccc(C=O)cc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde?
The InChIKey is LGSGPOHVTPNDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-14-10-13(11-20)6-7-16(14)22-18(12)19-8-9-21-17-5-3-2-4-15(17)19/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde?
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde has a molecular weight of 293.32 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-methyl-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 54032671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).