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

C25H27NO6 — CID 3717803

IUPAC4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C25H27NO6/c1-14-21(12-11-19-18-5-3-4-6-20(18)25(30)32-22(14)19)31-15(2)23(27)26-13-16-7-9-17(10-8-16)24(28)29/h3-6,11-12,15-17H,7-10,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyAWLOHOKCXNGHMM-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.03
Rot. Bonds6

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

4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3717803) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID3717803
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C25H27NO6/c1-14-21(12-11-19-18-5-3-4-6-20(18)25(30)32-22(14)19)31-15(2)23(27)26-13-16-7-9-17(10-8-16)24(28)29/h3-6,11-12,15-17H,7-10,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyAWLOHOKCXNGHMM-UHFFFAOYSA-N
XLogP4.03
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.03
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-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 3717803) is 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1c(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AWLOHOKCXNGHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-14-21(12-11-19-18-5-3-4-6-20(18)25(30)32-22(14)19)31-15(2)23(27)26-13-16-7-9-17(10-8-16)24(28)29/h3-6,11-12,15-17H,7-10,13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3717803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).