ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate

C23H25NO5 — CID 91679491

IUPACethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H25NO5/c1-2-28-22(25)21-6-5-20(29-21)18-4-3-17(10-19(18)24(26)27)23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,10,14-16H,2,7-9,11-13H2,1H3
InChIKeyOTLOTLCAKXVIPH-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.50
Rot. Bonds5

About ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate

ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate (PubChem CID 91679491) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate
PubChem CID91679491
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Nameethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H25NO5/c1-2-28-22(25)21-6-5-20(29-21)18-4-3-17(10-19(18)24(26)27)23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,10,14-16H,2,7-9,11-13H2,1H3
InChIKeyOTLOTLCAKXVIPH-UHFFFAOYSA-N
XLogP5.50
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 5-(4-methyl-2-nitrophenyl)furan-2-carboxylate
CID 95911137
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
5-[4-(1-adamantyl)-2-bromophenyl]furan-2-carboxylic acid
CID 91679500
5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid
CID 56736978
prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate
CID 91674178
1-(4-methyl-3,5-dinitrophenyl)adamantane
CID 3889640
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
4-(1-adamantyl)-2,6-dinitrophenol
CID 2834600
(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
CID 787557
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194
ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
CID 21075142
ethyl (4S)-4-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92860981

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate (CID 91679491) is ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])o1.
What is the InChIKey of ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate?
The InChIKey is OTLOTLCAKXVIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-2-28-22(25)21-6-5-20(29-21)18-4-3-17(10-19(18)24(26)27)23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,10,14-16H,2,7-9,11-13H2,1H3.
What are the key properties of ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate?
ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate is sourced from PubChem (CID 91679491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).