3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid

C28H30ClNO5 — CID 59529385

IUPAC3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccc(Cl)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H30ClNO5/c1-18-24(17-25(34-18)19-7-11-22(29)12-8-19)27(20-5-3-2-4-6-20)35-23-13-9-21(10-14-23)28(33)30-16-15-26(31)32/h7-14,17,20,27H,2-6,15-16H2,1H3,(H,30,33)(H,31,32)
InChIKeyCBHJUVCGKGUYNN-UHFFFAOYSA-N
MW496.00 g/mol
LogP6.81
Rot. Bonds9

About 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid

3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid (PubChem CID 59529385) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid
PubChem CID59529385
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccc(Cl)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H30ClNO5/c1-18-24(17-25(34-18)19-7-11-22(29)12-8-19)27(20-5-3-2-4-6-20)35-23-13-9-21(10-14-23)28(33)30-16-15-26(31)32/h7-14,17,20,27H,2-6,15-16H2,1H3,(H,30,33)(H,31,32)
InChIKeyCBHJUVCGKGUYNN-UHFFFAOYSA-N
XLogP6.81
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529394
3-[[4-[cyclohexyl-[2-(methoxymethyl)-5-(4-methylphenyl)furan-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529371
3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529452
4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid
CID 68514292
3-[[4-[cyclohexyl-[2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-yl]methoxy]benzoyl]-methylamino]propanoic acid
CID 59529529
4-[cyclohexyl-(2-methyl-5-phenylfuran-3-yl)methoxy]benzoic acid
CID 68514252
3-[[4-[cyclohexyl-(2-methyl-5-pyridin-2-ylfuran-3-yl)methoxy]benzoyl]-methylamino]propanoic acid
CID 59529335
4-[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methoxy]-N-propylbenzamide;formic acid
CID 143799622
3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 68512171
3-[[4-[cyclohexyl-(2,5-dimethyl-2,3-dihydrofuran-3-yl)methoxy]benzoyl]amino]propanoic acid
CID 163965442
4-[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methoxy]benzoic acid
CID 68511535
3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
CID 59529481

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid (CID 59529385) is 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid is Cc1oc(-c2ccc(Cl)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid?
The InChIKey is CBHJUVCGKGUYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-18-24(17-25(34-18)19-7-11-22(29)12-8-19)27(20-5-3-2-4-6-20)35-23-13-9-21(10-14-23)28(33)30-16-15-26(31)32/h7-14,17,20,27H,2-6,15-16H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid?
3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid has a molecular weight of 496.00 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).