7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C28H35N3O6 — CID 10436331

IUPAC7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(-c3cn[nH]n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C28H35N3O6/c1-4-7-20-23(12-9-18-10-13-25(28(32)33)37-26(18)20)35-15-6-16-36-24-14-11-19(22-17-29-31-30-22)27(34-3)21(24)8-5-2/h9,11-12,14,17,25H,4-8,10,13,15-16H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyZQCFGHVVUMADNA-UHFFFAOYSA-N
MW509.60 g/mol
LogP5.01
Rot. Bonds13

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

7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 10436331) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID10436331
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(-c3cn[nH]n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C28H35N3O6/c1-4-7-20-23(12-9-18-10-13-25(28(32)33)37-26(18)20)35-15-6-16-36-24-14-11-19(22-17-29-31-30-22)27(34-3)21(24)8-5-2/h9,11-12,14,17,25H,4-8,10,13,15-16H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyZQCFGHVVUMADNA-UHFFFAOYSA-N
XLogP5.01
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 10436331) is 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCc1c(OCCCOc2ccc(-c3cn[nH]n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2.
What is the InChIKey of 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is ZQCFGHVVUMADNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-4-7-20-23(12-9-18-10-13-25(28(32)33)37-26(18)20)35-15-6-16-36-24-14-11-19(22-17-29-31-30-22)27(34-3)21(24)8-5-2/h9,11-12,14,17,25H,4-8,10,13,15-16H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 509.60 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-methoxy-2-propyl-4-(2H-triazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 10436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).