4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

C24H25NO6 — CID 3830382

IUPAC4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C24H25NO6/c1-14(22(26)25-13-15-6-8-16(9-7-15)23(27)28)30-17-10-11-19-18-4-2-3-5-20(18)24(29)31-21(19)12-17/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyDBFROQUVDRUPBV-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.72
Rot. Bonds6

About 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3830382) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID3830382
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C24H25NO6/c1-14(22(26)25-13-15-6-8-16(9-7-15)23(27)28)30-17-10-11-19-18-4-2-3-5-20(18)24(29)31-21(19)12-17/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyDBFROQUVDRUPBV-UHFFFAOYSA-N
XLogP3.72
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 3830382) is 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DBFROQUVDRUPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14(22(26)25-13-15-6-8-16(9-7-15)23(27)28)30-17-10-11-19-18-4-2-3-5-20(18)24(29)31-21(19)12-17/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3830382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).