3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid

C114H107N5O20 — CID 159353611

IUPAC3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid
SMILESCC(=O)CCc1cc(-c2ccccc2)ccc1-c1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.COc1cccc(-c2ccc(-c3cccc(O)c3)c(CCC(N)=O)c2)c1.NC(=O)CCc1cc(-c2ccc(N)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(C(=O)O)c2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(O)c2)ccc1-c1cccc(O)c1
InChIInChI=1S/C28H28O8.C22H19NO4.C22H21NO3.C21H20N2O2.C21H19NO3/c1-16(29)10-11-20-14-18(17-6-3-2-4-7-17)12-13-22(20)19-8-5-9-21(15-19)35-28-25(32)23(30)24(31)26(36-28)27(33)34;23-21(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;1-26-20-7-3-4-15(14-20)16-8-10-21(17-5-2-6-19(24)13-17)18(12-16)9-11-22(23)25;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;22-21(25)10-8-17-11-15(14-3-1-5-18(23)12-14)7-9-20(17)16-4-2-6-19(24)13-16/h2-9,12-15,23-26,28,30-32H,10-11H2,1H3,(H,33,34);1-7,9,11-13,24H,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,7,11,22H2,(H2,23,25);1-7,9,11-13,23-24H,8,10H2,(H2,22,25)/t23-,24-,25+,26-,28?;;;;/m0..../s1
InChIKeyLHQGRORGHHAZGB-ZAOGXNKPSA-N
MW1867.12 g/mol
LogP18.38
Rot. Bonds30

About 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid

3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 159353611) has the molecular formula C114H107N5O20 and a molecular weight of 1867.12 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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid.

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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid
PubChem CID159353611
Molecular FormulaC114H107N5O20
Molecular Weight1867.12 g/mol
Exact Mass1865.75
IUPAC Name3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid
SMILESCC(=O)CCc1cc(-c2ccccc2)ccc1-c1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.COc1cccc(-c2ccc(-c3cccc(O)c3)c(CCC(N)=O)c2)c1.NC(=O)CCc1cc(-c2ccc(N)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(C(=O)O)c2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(O)c2)ccc1-c1cccc(O)c1
InChIInChI=1S/C28H28O8.C22H19NO4.C22H21NO3.C21H20N2O2.C21H19NO3/c1-16(29)10-11-20-14-18(17-6-3-2-4-7-17)12-13-22(20)19-8-5-9-21(15-19)35-28-25(32)23(30)24(31)26(36-28)27(33)34;23-21(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;1-26-20-7-3-4-15(14-20)16-8-10-21(17-5-2-6-19(24)13-17)18(12-16)9-11-22(23)25;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;22-21(25)10-8-17-11-15(14-3-1-5-18(23)12-14)7-9-20(17)16-4-2-6-19(24)13-16/h2-9,12-15,23-26,28,30-32H,10-11H2,1H3,(H,33,34);1-7,9,11-13,24H,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,7,11,22H2,(H2,23,25);1-7,9,11-13,23-24H,8,10H2,(H2,22,25)/t23-,24-,25+,26-,28?;;;;/m0..../s1
InChIKeyLHQGRORGHHAZGB-ZAOGXNKPSA-N
XLogP18.38
TPSA479.58 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.12
LogP ≤ 518.38
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid 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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid?
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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid (CID 159353611) is 3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid.
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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid?
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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid is CC(=O)CCc1cc(-c2ccccc2)ccc1-c1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.COc1cccc(-c2ccc(-c3cccc(O)c3)c(CCC(N)=O)c2)c1.NC(=O)CCc1cc(-c2ccc(N)cc2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(C(=O)O)c2)ccc1-c1cccc(O)c1.NC(=O)CCc1cc(-c2cccc(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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is LHQGRORGHHAZGB-ZAOGXNKPSA-N. The full InChI is InChI=1S/C28H28O8.C22H19NO4.C22H21NO3.C21H20N2O2.C21H19NO3/c1-16(29)10-11-20-14-18(17-6-3-2-4-7-17)12-13-22(20)19-8-5-9-21(15-19)35-28-25(32)23(30)24(31)26(36-28)27(33)34;23-21(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;1-26-20-7-3-4-15(14-20)16-8-10-21(17-5-2-6-19(24)13-17)18(12-16)9-11-22(23)25;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;22-21(25)10-8-17-11-15(14-3-1-5-18(23)12-14)7-9-20(17)16-4-2-6-19(24)13-16/h2-9,12-15,23-26,28,30-32H,10-11H2,1H3,(H,33,34);1-7,9,11-13,24H,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,7,11,22H2,(H2,23,25);1-7,9,11-13,23-24H,8,10H2,(H2,22,25)/t23-,24-,25+,26-,28?;;;;/m0..../s1.
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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid?
3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 1867.12 g/mol, XLogP of 18.38, 30 rotatable bonds, 15 hydrogen bond donors, and 19 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-[2,5-bis(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methoxyphenyl)phenyl]propanamide;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[2-(3-oxobutyl)-4-phenylphenyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 159353611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).