5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide

C27H31NO3 — CID 21046691

IUPAC5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide
SMILESC=CCC(/C=C/c1ccco1)NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1
InChIInChI=1S/C27H31NO3/c1-6-8-22(12-13-23-9-7-16-30-23)28-26(29)25-15-14-24(31-25)18-20-17-21(27(3,4)5)11-10-19(20)2/h6-7,9-17,22H,1,8,18H2,2-5H3,(H,28,29)/b13-12+
InChIKeyXZYODGXCXOGQQM-OUKQBFOZSA-N
MW417.55 g/mol
LogP6.46
Rot. Bonds8

About 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide

5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide (PubChem CID 21046691) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide
PubChem CID21046691
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide
SMILESC=CCC(/C=C/c1ccco1)NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1
InChIInChI=1S/C27H31NO3/c1-6-8-22(12-13-23-9-7-16-30-23)28-26(29)25-15-14-24(31-25)18-20-17-21(27(3,4)5)11-10-19(20)2/h6-7,9-17,22H,1,8,18H2,2-5H3,(H,28,29)/b13-12+
InChIKeyXZYODGXCXOGQQM-OUKQBFOZSA-N
XLogP6.46
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate
CID 58696995
ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane
CID 158873821
methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 21046594
5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(2-chloro-6-phenoxyphenyl)methyl]furan-2-carboxamide
CID 21047287
[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 21045611
5-[(5-tert-butyl-2-methylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 21048374
ethyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]propanoate
CID 21046381
2-(furan-2-carbonylamino)pent-4-enoic acid
CID 115563156
ethyl 3-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]butanoate
CID 21046378
methyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]-2-phenylacetate
CID 21046653
[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 21046324
prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
CID 102186142

Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide (CID 21046691) is 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide is C=CCC(/C=C/c1ccco1)NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1.
What is the InChIKey of 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide?
The InChIKey is XZYODGXCXOGQQM-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H31NO3/c1-6-8-22(12-13-23-9-7-16-30-23)28-26(29)25-15-14-24(31-25)18-20-17-21(27(3,4)5)11-10-19(20)2/h6-7,9-17,22H,1,8,18H2,2-5H3,(H,28,29)/b13-12+.
What are the key properties of 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide?
5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide is sourced from PubChem (CID 21046691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).