7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C28H37NO7 — CID 15817161

IUPAC7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C28H37NO7/c1-5-8-19-22(13-10-18-11-14-24(28(31)32)36-25(18)19)34-16-7-17-35-23-15-12-21(27(30)29-3)26(33-4)20(23)9-6-2/h10,12-13,15,24H,5-9,11,14,16-17H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyCIIUJGWVQJRIPP-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.59
Rot. Bonds13

About 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 15817161) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID15817161
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C28H37NO7/c1-5-8-19-22(13-10-18-11-14-24(28(31)32)36-25(18)19)34-16-7-17-35-23-15-12-21(27(30)29-3)26(33-4)20(23)9-6-2/h10,12-13,15,24H,5-9,11,14,16-17H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyCIIUJGWVQJRIPP-UHFFFAOYSA-N
XLogP4.59
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 15817161) is 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2.
What is the InChIKey of 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is CIIUJGWVQJRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO7/c1-5-8-19-22(13-10-18-11-14-24(28(31)32)36-25(18)19)34-16-7-17-35-23-15-12-21(27(30)29-3)26(33-4)20(23)9-6-2/h10,12-13,15,24H,5-9,11,14,16-17H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 499.60 g/mol, XLogP of 4.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-methoxy-4-(methylcarbamoyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 15817161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).