7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C29H36N2O6 — CID 10391552

IUPAC7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(-c3cnc[nH]3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C29H36N2O6/c1-4-7-21-24(12-9-19-10-13-26(29(32)33)37-27(19)21)35-15-6-16-36-25-14-11-20(23-17-30-18-31-23)28(34-3)22(25)8-5-2/h9,11-12,14,17-18,26H,4-8,10,13,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCZEHYXIKXRRVEW-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.62
Rot. Bonds13

About 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 10391552) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID10391552
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(-c3cnc[nH]3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C29H36N2O6/c1-4-7-21-24(12-9-19-10-13-26(29(32)33)37-27(19)21)35-15-6-16-36-25-14-11-20(23-17-30-18-31-23)28(34-3)22(25)8-5-2/h9,11-12,14,17-18,26H,4-8,10,13,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCZEHYXIKXRRVEW-UHFFFAOYSA-N
XLogP5.62
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 10391552) is 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCc1c(OCCCOc2ccc(-c3cnc[nH]3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2.
What is the InChIKey of 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is CZEHYXIKXRRVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-4-7-21-24(12-9-19-10-13-26(29(32)33)37-27(19)21)35-15-6-16-36-25-14-11-20(23-17-30-18-31-23)28(34-3)22(25)8-5-2/h9,11-12,14,17-18,26H,4-8,10,13,15-16H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1H-imidazol-5-yl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 10391552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).