6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid

C26H37NO6 — CID 3849242

IUPAC6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NCCCCCC(=O)O)c(C)c2oc1=O
InChIInChI=1S/C26H37NO6/c1-5-6-7-9-12-21-17(2)20-14-15-22(18(3)24(20)33-26(21)31)32-19(4)25(30)27-16-11-8-10-13-23(28)29/h14-15,19H,5-13,16H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyFLRGTEULBKFICC-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.06
Rot. Bonds14

About 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid

6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid (PubChem CID 3849242) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
PubChem CID3849242
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NCCCCCC(=O)O)c(C)c2oc1=O
InChIInChI=1S/C26H37NO6/c1-5-6-7-9-12-21-17(2)20-14-15-22(18(3)24(20)33-26(21)31)32-19(4)25(30)27-16-11-8-10-13-23(28)29/h14-15,19H,5-13,16H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyFLRGTEULBKFICC-UHFFFAOYSA-N
XLogP5.06
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
CID 44789775
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032
2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 7086909
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
2-[2-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
CID 80722346
3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium
CID 7599873
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid?
The IUPAC name of 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid (CID 3849242) is 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid?
The canonical SMILES for 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid is CCCCCCc1c(C)c2ccc(OC(C)C(=O)NCCCCCC(=O)O)c(C)c2oc1=O.
What is the InChIKey of 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid?
The InChIKey is FLRGTEULBKFICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6/c1-5-6-7-9-12-21-17(2)20-14-15-22(18(3)24(20)33-26(21)31)32-19(4)25(30)27-16-11-8-10-13-23(28)29/h14-15,19H,5-13,16H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid?
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid has a molecular weight of 459.58 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid is sourced from PubChem (CID 3849242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).