ethyl 3-hexyl-5-phenylfuran-2-carboxylate

C19H24O3 — CID 11120128

IUPACethyl 3-hexyl-5-phenylfuran-2-carboxylate
SMILESCCCCCCc1cc(-c2ccccc2)oc1C(=O)OCC
InChIInChI=1S/C19H24O3/c1-3-5-6-8-13-16-14-17(15-11-9-7-10-12-15)22-18(16)19(20)21-4-2/h7,9-12,14H,3-6,8,13H2,1-2H3
InChIKeyQKJJTXKMRNZLIF-UHFFFAOYSA-N
MW300.40 g/mol
LogP5.25
Rot. Bonds8

About ethyl 3-hexyl-5-phenylfuran-2-carboxylate

ethyl 3-hexyl-5-phenylfuran-2-carboxylate (PubChem CID 11120128) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 3-hexyl-5-phenylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hexyl-5-phenylfuran-2-carboxylate
PubChem CID11120128
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Nameethyl 3-hexyl-5-phenylfuran-2-carboxylate
SMILESCCCCCCc1cc(-c2ccccc2)oc1C(=O)OCC
InChIInChI=1S/C19H24O3/c1-3-5-6-8-13-16-14-17(15-11-9-7-10-12-15)22-18(16)19(20)21-4-2/h7,9-12,14H,3-6,8,13H2,1-2H3
InChIKeyQKJJTXKMRNZLIF-UHFFFAOYSA-N
XLogP5.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.40
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Furfuryl octanoate
CID 61985
Phenethyl 2-furoate
CID 251531
Isoamyl 4-(2-furan)butyrate
CID 68968644
Ethanone, 1-(7-methoxy-2-benzofuranyl)-
CID 39378
5-[2-(Trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 647499
Ircinin 1
CID 54702820
3-Methyl-1-benzofuran-2-carboxylic acid
CID 600591
Benzoic acid, 4-(5-formyl-2-furanyl)-, ethyl ester
CID 608139
5-(4-Fluoro-phenyl)-furan-2-carbaldehyde
CID 766117
5-(2-Methoxyphenyl)-2-furoic acid
CID 776315
Bipinnatin J
CID 5470115
2-Benzofurancarboxylic acid, 5-methoxy-, ethyl ester
CID 521283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hexyl-5-phenylfuran-2-carboxylate?
The IUPAC name of ethyl 3-hexyl-5-phenylfuran-2-carboxylate (CID 11120128) is ethyl 3-hexyl-5-phenylfuran-2-carboxylate.
What is the SMILES notation for ethyl 3-hexyl-5-phenylfuran-2-carboxylate?
The canonical SMILES for ethyl 3-hexyl-5-phenylfuran-2-carboxylate is CCCCCCc1cc(-c2ccccc2)oc1C(=O)OCC.
What is the InChIKey of ethyl 3-hexyl-5-phenylfuran-2-carboxylate?
The InChIKey is QKJJTXKMRNZLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-3-5-6-8-13-16-14-17(15-11-9-7-10-12-15)22-18(16)19(20)21-4-2/h7,9-12,14H,3-6,8,13H2,1-2H3.
What are the key properties of ethyl 3-hexyl-5-phenylfuran-2-carboxylate?
ethyl 3-hexyl-5-phenylfuran-2-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexyl-5-phenylfuran-2-carboxylate is sourced from PubChem (CID 11120128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).