3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide

C86H78FN5O10 — CID 159268536

IUPAC3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide
SMILESCc1cccc(-c2ccc(-c3cccc(O)c3)c(CCC(N)=O)c2)c1.NC(=O)CCc1cc(-c2ccc(F)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2ccc(N)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(C(=O)O)c2)ccc1-c1cccc(O)c1
InChIInChI=1S/C22H19NO4.C22H21NO2.C21H18FNO2.C21H20N2O2/c23-21(25)10-8-17-11-15(14-3-1-5-18(12-14)22(26)27)7-9-20(17)16-4-2-6-19(24)13-16;1-15-4-2-5-16(12-15)17-8-10-21(18-6-3-7-20(24)14-18)19(13-17)9-11-22(23)25;2*22-18-8-4-14(5-9-18)15-6-10-20(16-2-1-3-19(24)13-16)17(12-15)7-11-21(23)25/h1-7,9,11-13,24H,8,10H2,(H2,23,25)(H,26,27);2-8,10,12-14,24H,9,11H2,1H3,(H2,23,25);1-6,8-10,12-13,24H,7,11H2,(H2,23,25);1-6,8-10,12-13,24H,7,11,22H2,(H2,23,25)
InChIKeyKXKGNIWAPGGMBT-UHFFFAOYSA-N
MW1360.59 g/mol
LogP16.30
Rot. Bonds21

About 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide

3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide (PubChem CID 159268536) has the molecular formula C86H78FN5O10 and a molecular weight of 1360.59 g/mol. Its IUPAC name is 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide
PubChem CID159268536
Molecular FormulaC86H78FN5O10
Molecular Weight1360.59 g/mol
Exact Mass1359.57
IUPAC Name3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide
SMILESCc1cccc(-c2ccc(-c3cccc(O)c3)c(CCC(N)=O)c2)c1.NC(=O)CCc1cc(-c2ccc(F)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2ccc(N)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(C(=O)O)c2)ccc1-c1cccc(O)c1
InChIInChI=1S/C22H19NO4.C22H21NO2.C21H18FNO2.C21H20N2O2/c23-21(25)10-8-17-11-15(14-3-1-5-18(12-14)22(26)27)7-9-20(17)16-4-2-6-19(24)13-16;1-15-4-2-5-16(12-15)17-8-10-21(18-6-3-7-20(24)14-18)19(13-17)9-11-22(23)25;2*22-18-8-4-14(5-9-18)15-6-10-20(16-2-1-3-19(24)13-16)17(12-15)7-11-21(23)25/h1-7,9,11-13,24H,8,10H2,(H2,23,25)(H,26,27);2-8,10,12-14,24H,9,11H2,1H3,(H2,23,25);1-6,8-10,12-13,24H,7,11H2,(H2,23,25);1-6,8-10,12-13,24H,7,11,22H2,(H2,23,25)
InChIKeyKXKGNIWAPGGMBT-UHFFFAOYSA-N
XLogP16.30
TPSA316.60 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.59
LogP ≤ 516.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide?
The IUPAC name of 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide (CID 159268536) is 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide is Cc1cccc(-c2ccc(-c3cccc(O)c3)c(CCC(N)=O)c2)c1.NC(=O)CCc1cc(-c2ccc(F)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2ccc(N)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(C(=O)O)c2)ccc1-c1cccc(O)c1.
What is the InChIKey of 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide?
The InChIKey is KXKGNIWAPGGMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4.C22H21NO2.C21H18FNO2.C21H20N2O2/c23-21(25)10-8-17-11-15(14-3-1-5-18(12-14)22(26)27)7-9-20(17)16-4-2-6-19(24)13-16;1-15-4-2-5-16(12-15)17-8-10-21(18-6-3-7-20(24)14-18)19(13-17)9-11-22(23)25;2*22-18-8-4-14(5-9-18)15-6-10-20(16-2-1-3-19(24)13-16)17(12-15)7-11-21(23)25/h1-7,9,11-13,24H,8,10H2,(H2,23,25)(H,26,27);2-8,10,12-14,24H,9,11H2,1H3,(H2,23,25);1-6,8-10,12-13,24H,7,11H2,(H2,23,25);1-6,8-10,12-13,24H,7,11,22H2,(H2,23,25).
What are the key properties of 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide?
3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide has a molecular weight of 1360.59 g/mol, XLogP of 16.30, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide is sourced from PubChem (CID 159268536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).