4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde

C18H13NO4 — CID 44586877

IUPAC4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde
SMILESCc1ccc(-c2ccc(C=O)c(-c3ccc([N+](=O)[O-])cc3)c2)o1
InChIInChI=1S/C18H13NO4/c1-12-2-9-18(23-12)14-3-4-15(11-20)17(10-14)13-5-7-16(8-6-13)19(21)22/h2-11H,1H3
InChIKeyOYSGDJGZFNYIFZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.64
Rot. Bonds4

About 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde

4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde (PubChem CID 44586877) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde
PubChem CID44586877
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde
SMILESCc1ccc(-c2ccc(C=O)c(-c3ccc([N+](=O)[O-])cc3)c2)o1
InChIInChI=1S/C18H13NO4/c1-12-2-9-18(23-12)14-3-4-15(11-20)17(10-14)13-5-7-16(8-6-13)19(21)22/h2-11H,1H3
InChIKeyOYSGDJGZFNYIFZ-UHFFFAOYSA-N
XLogP4.64
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-Nitrophenyl)-2-furaldehyde
CID 81567
2,5-Bis-(4-nitro-phenyl)-furan
CID 2818433
4-[(4-Amino-3,5-dimethylphenyl)(2-furyl)methyl]-2,6-dimethylaniline
CID 2841012
1-(Furan-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 5731382
Ethyl (2Z)-2-[(Z)-benzoyl]-3-[5-(3-nitrophenyl)furan-2-YL]prop-2-enoate
CID 5760102
3-(2-Furyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5712594
1-(2,5-Dimethylphenyl)-2-(2-nitrophenoxy)ethanone
CID 2558296
(E)-1-(4-fluorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340558
1-(4-Biphenylyl)-3-(5-nitro-2-furyl)-2-propen-1-one
CID 5345760
(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 155512689
2-Propen-1-one,3-(2-furanyl)-1-(4-nitrophenyl)-
CID 244210
(E)-3-(furan-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5335948

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde?
The IUPAC name of 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde (CID 44586877) is 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde.
What is the SMILES notation for 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde?
The canonical SMILES for 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde is Cc1ccc(-c2ccc(C=O)c(-c3ccc([N+](=O)[O-])cc3)c2)o1.
What is the InChIKey of 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde?
The InChIKey is OYSGDJGZFNYIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-12-2-9-18(23-12)14-3-4-15(11-20)17(10-14)13-5-7-16(8-6-13)19(21)22/h2-11H,1H3.
What are the key properties of 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde?
4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde has a molecular weight of 307.31 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylfuran-2-yl)-2-(4-nitrophenyl)benzaldehyde is sourced from PubChem (CID 44586877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).