4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid

C19H21NO6 — CID 3812431

IUPAC4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCCC(=O)O
InChIInChI=1S/C19H21NO6/c1-11(18(23)20-9-3-6-17(21)22)25-12-7-8-14-13-4-2-5-15(13)19(24)26-16(14)10-12/h7-8,10-11H,2-6,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyJLBDXTHAWXMJRV-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.03
Rot. Bonds7

About 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid

4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid (PubChem CID 3812431) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
PubChem CID3812431
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCCC(=O)O
InChIInChI=1S/C19H21NO6/c1-11(18(23)20-9-3-6-17(21)22)25-12-7-8-14-13-4-2-5-15(13)19(24)26-16(14)10-12/h7-8,10-11H,2-6,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyJLBDXTHAWXMJRV-UHFFFAOYSA-N
XLogP2.03
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.03
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

3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 4974634
4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
CID 42235459
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7596370
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031
3-[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propyl-dimethylazanium
CID 7600189
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid?
The IUPAC name of 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid (CID 3812431) is 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid?
The canonical SMILES for 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid is CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid?
The InChIKey is JLBDXTHAWXMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-11(18(23)20-9-3-6-17(21)22)25-12-7-8-14-13-4-2-5-15(13)19(24)26-16(14)10-12/h7-8,10-11H,2-6,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid?
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid is sourced from PubChem (CID 3812431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).