6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid

C18H25NO5 — CID 75417868

IUPAC6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
SMILESCc1c(C(=O)NCCCCCC(=O)O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO5/c1-11-15-12(20)9-18(2,3)10-13(15)24-16(11)17(23)19-8-6-4-5-7-14(21)22/h4-10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyIXIRBPIHYNZPEI-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.12
Rot. Bonds7

About 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid

6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid (PubChem CID 75417868) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
PubChem CID75417868
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
SMILESCc1c(C(=O)NCCCCCC(=O)O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO5/c1-11-15-12(20)9-18(2,3)10-13(15)24-16(11)17(23)19-8-6-4-5-7-14(21)22/h4-10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyIXIRBPIHYNZPEI-UHFFFAOYSA-N
XLogP3.12
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 19245313
N-[2-(ethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 87000720
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 71934137
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86823748
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55775998
6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 119219938
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47837431
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
6-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]hexanoic acid
CID 119219815
7-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]heptanoic acid
CID 120524103

Frequently Asked Questions

What is the IUPAC name of 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid (CID 75417868) is 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid is Cc1c(C(=O)NCCCCCC(=O)O)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The InChIKey is IXIRBPIHYNZPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11-15-12(20)9-18(2,3)10-13(15)24-16(11)17(23)19-8-6-4-5-7-14(21)22/h4-10H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid?
6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 75417868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).