2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid

C36H31NO11 — CID 162824456

IUPAC2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid
SMILESCNCC(c1ccc(O)c(O)c1)C(OC(=O)C=Cc1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12)C(=O)O
InChIInChI=1S/C36H31NO11/c1-37-17-27(21-6-9-28(39)29(40)13-21)35(36(46)47)48-33(44)10-7-20-14-32(43)34(45)23-8-5-19(12-24(20)23)26-16-31(42)30(41)15-25(26)18-3-2-4-22(38)11-18/h2-16,27,35,37-43,45H,17H2,1H3,(H,46,47)
InChIKeyWWXQOFOYBVXCDT-UHFFFAOYSA-N
MW653.64 g/mol
LogP5.13
Rot. Bonds10

About 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid

2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid (PubChem CID 162824456) has the molecular formula C36H31NO11 and a molecular weight of 653.64 g/mol. Its IUPAC name is 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid
PubChem CID162824456
Molecular FormulaC36H31NO11
Molecular Weight653.64 g/mol
Exact Mass653.19
IUPAC Name2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid
SMILESCNCC(c1ccc(O)c(O)c1)C(OC(=O)C=Cc1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12)C(=O)O
InChIInChI=1S/C36H31NO11/c1-37-17-27(21-6-9-28(39)29(40)13-21)35(36(46)47)48-33(44)10-7-20-14-32(43)34(45)23-8-5-19(12-24(20)23)26-16-31(42)30(41)15-25(26)18-3-2-4-22(38)11-18/h2-16,27,35,37-43,45H,17H2,1H3,(H,46,47)
InChIKeyWWXQOFOYBVXCDT-UHFFFAOYSA-N
XLogP5.13
TPSA217.24 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500653.64
LogP ≤ 55.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic 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 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
The IUPAC name of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid (CID 162824456) is 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid.
What is the SMILES notation for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
The canonical SMILES for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid is CNCC(c1ccc(O)c(O)c1)C(OC(=O)C=Cc1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12)C(=O)O.
What is the InChIKey of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
The InChIKey is WWXQOFOYBVXCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO11/c1-37-17-27(21-6-9-28(39)29(40)13-21)35(36(46)47)48-33(44)10-7-20-14-32(43)34(45)23-8-5-19(12-24(20)23)26-16-31(42)30(41)15-25(26)18-3-2-4-22(38)11-18/h2-16,27,35,37-43,45H,17H2,1H3,(H,46,47).
What are the key properties of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid has a molecular weight of 653.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid is sourced from PubChem (CID 162824456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).