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

C22H29NO6 — CID 3470497

IUPAC2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NCC(=O)O)c(C)c2oc1=O
InChIInChI=1S/C22H29NO6/c1-5-6-7-8-9-17-13(2)16-10-11-18(14(3)20(16)29-22(17)27)28-15(4)21(26)23-12-19(24)25/h10-11,15H,5-9,12H2,1-4H3,(H,23,26)(H,24,25)
InChIKeySVKOVRJLJPRRDJ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.50
Rot. Bonds10

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

2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid (PubChem CID 3470497) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
PubChem CID3470497
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NCC(=O)O)c(C)c2oc1=O
InChIInChI=1S/C22H29NO6/c1-5-6-7-8-9-17-13(2)16-10-11-18(14(3)20(16)29-22(17)27)28-15(4)21(26)23-12-19(24)25/h10-11,15H,5-9,12H2,1-4H3,(H,23,26)(H,24,25)
InChIKeySVKOVRJLJPRRDJ-UHFFFAOYSA-N
XLogP3.50
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.50
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

6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
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
2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 7086909
(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-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7618429
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid?
The IUPAC name of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid (CID 3470497) is 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid?
The canonical SMILES for 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid is CCCCCCc1c(C)c2ccc(OC(C)C(=O)NCC(=O)O)c(C)c2oc1=O.
What is the InChIKey of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid?
The InChIKey is SVKOVRJLJPRRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-5-6-7-8-9-17-13(2)16-10-11-18(14(3)20(16)29-22(17)27)28-15(4)21(26)23-12-19(24)25/h10-11,15H,5-9,12H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid?
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid is sourced from PubChem (CID 3470497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).