4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

C29H33NO6 — CID 3530715

IUPAC4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C29H33NO6/c1-17-13-24(35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33)26-18(2)23(29(34)36-25(26)14-17)15-20-7-5-4-6-8-20/h4-8,13-14,19,21-22H,9-12,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyDSUHCVFNFSHVCM-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.78
Rot. Bonds8

About 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3530715) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID3530715
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C29H33NO6/c1-17-13-24(35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33)26-18(2)23(29(34)36-25(26)14-17)15-20-7-5-4-6-8-20/h4-8,13-14,19,21-22H,9-12,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyDSUHCVFNFSHVCM-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 3530715) is 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(OC(C)C(=O)NCC2CCC(C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of 4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DSUHCVFNFSHVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-17-13-24(35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33)26-18(2)23(29(34)36-25(26)14-17)15-20-7-5-4-6-8-20/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-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-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-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3530715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).