4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

C29H33NO6 — CID 3709118

IUPAC4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C29H33NO6/c1-17-23-13-14-25(18(2)26(23)36-29(34)24(17)15-20-7-5-4-6-8-20)35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33/h4-8,13-14,19,21-22H,9-12,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyIDPOBLGKQBGXKZ-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.78
Rot. Bonds8

About 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3709118) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID3709118
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C29H33NO6/c1-17-23-13-14-25(18(2)26(23)36-29(34)24(17)15-20-7-5-4-6-8-20)35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33/h4-8,13-14,19,21-22H,9-12,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyIDPOBLGKQBGXKZ-UHFFFAOYSA-N
XLogP4.78
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1768027
1-(2-((2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1768451
1-(2-((6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1769385
N-cyclohexyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
CID 2090716
N-Cyclopentyl-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-propionamide
CID 3111907
4-({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
CID 3537570
1-(2-((4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxylic acid
CID 1776176
3-Benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one
CID 162516415
N,N-Diethyl-2-(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-acetamide
CID 2910388
2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-N-phenethyl-acetamide
CID 907575
2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yloxy]-N-cyclohexylacetamide
CID 1192173
1-[2-[(4-Methyl-2-oxo-1-benzopyran-7-yl)oxy]-1-oxoethyl]-4-phenyl-4-piperidinecarboxylic acid
CID 1745223

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 3709118) is 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)NCC3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IDPOBLGKQBGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-17-23-13-14-25(18(2)26(23)36-29(34)24(17)15-20-7-5-4-6-8-20)35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33/h4-8,13-14,19,21-22H,9-12,15-16H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3709118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).