7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide

C37H47FN2O6 — CID 23501817

IUPAC7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCCCNC(=O)C(C)C)CC2
InChIInChI=1S/C37H47FN2O6/c1-5-9-29-32(16-12-27-13-17-33(46-35(27)29)37(43)40-19-7-18-39-36(42)24(3)4)44-20-8-21-45-34-23-31(41)30(22-25(34)6-2)26-10-14-28(38)15-11-26/h10-12,14-16,22-24,33,41H,5-9,13,17-21H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyXUONGGHFXKBBNC-UHFFFAOYSA-N
MW634.79 g/mol
LogP6.53
Rot. Bonds16

About 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide

7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 23501817) has the molecular formula C37H47FN2O6 and a molecular weight of 634.79 g/mol. Its IUPAC name is 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID23501817
Molecular FormulaC37H47FN2O6
Molecular Weight634.79 g/mol
Exact Mass634.34
IUPAC Name7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCCCNC(=O)C(C)C)CC2
InChIInChI=1S/C37H47FN2O6/c1-5-9-29-32(16-12-27-13-17-33(46-35(27)29)37(43)40-19-7-18-39-36(42)24(3)4)44-20-8-21-45-34-23-31(41)30(22-25(34)6-2)26-10-14-28(38)15-11-26/h10-12,14-16,22-24,33,41H,5-9,13,17-21H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyXUONGGHFXKBBNC-UHFFFAOYSA-N
XLogP6.53
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide 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-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide (CID 23501817) is 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide is CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCCCNC(=O)C(C)C)CC2.
What is the InChIKey of 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is XUONGGHFXKBBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN2O6/c1-5-9-29-32(16-12-27-13-17-33(46-35(27)29)37(43)40-19-7-18-39-36(42)24(3)4)44-20-8-21-45-34-23-31(41)30(22-25(34)6-2)26-10-14-28(38)15-11-26/h10-12,14-16,22-24,33,41H,5-9,13,17-21H2,1-4H3,(H,39,42)(H,40,43).
What are the key properties of 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide?
7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 634.79 g/mol, XLogP of 6.53, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-N-[3-(2-methylpropanoylamino)propyl]-8-propyl-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 23501817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).