[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate

C21H21NO6 — CID 6976374

IUPAC[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(CC[C@@H](C)NC(=O)c2ccco2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H21NO6/c1-14(22-20(23)17-5-3-11-26-17)7-8-15-9-10-16(19(13-15)25-2)28-21(24)18-6-4-12-27-18/h3-6,9-14H,7-8H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyDAJHWCFJZKGXPL-CQSZACIVSA-N
MW383.40 g/mol
LogP3.85
Rot. Bonds8

About [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 6976374) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID6976374
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(CC[C@@H](C)NC(=O)c2ccco2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H21NO6/c1-14(22-20(23)17-5-3-11-26-17)7-8-15-9-10-16(19(13-15)25-2)28-21(24)18-6-4-12-27-18/h3-6,9-14H,7-8H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyDAJHWCFJZKGXPL-CQSZACIVSA-N
XLogP3.85
TPSA90.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2818039
(2-methoxy-4-propan-2-ylphenyl) furan-2-carboxylate
CID 58189999
[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 42554916
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 25163723
5-methoxy-4-oxo-N-[(2S)-4-phenylbutan-2-yl]pyran-2-carboxamide
CID 27378261
2-methylpropyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-carbonyl)carbamimidate
CID 7347954
N-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]phenyl]furan-2-carboxamide
CID 32521036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 18200791
(3S)-3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6943067
N-[4-(furan-2-yl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 79671902
N-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 9270038
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 113218177

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate (CID 6976374) is [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(CC[C@@H](C)NC(=O)c2ccco2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is DAJHWCFJZKGXPL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO6/c1-14(22-20(23)17-5-3-11-26-17)7-8-15-9-10-16(19(13-15)25-2)28-21(24)18-6-4-12-27-18/h3-6,9-14H,7-8H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(furan-2-carbonylamino)butyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 6976374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).