2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid

C37H35NO12 — CID 162828266

About 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid

2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (PubChem CID 162828266) has the molecular formula C37H35NO12 and a molecular weight of 685.68 g/mol. Its IUPAC name is 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
• PubChem CID: 162828266
• Molecular Formula: C37H35NO12
• Molecular Weight: 685.68 g/mol
• Exact Mass: 685.22
• IUPAC Name: 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
• SMILES: CCNCC(c1cc(O)c(O)c(O)c1)C(OC(=O)C=Cc1cc(O)c(O)c2c1C=C(c1cc(O)c(O)cc1-c1cccc(O)c1)CC2)C(=O)O
• InChI: InChI=1S/C37H35NO12/c1-2-38-17-27(21-13-31(43)35(47)32(44)14-21)36(37(48)49)50-33(45)9-7-20-12-30(42)34(46)23-8-6-19(11-24(20)23)26-16-29(41)28(40)15-25(26)18-4-3-5-22(39)10-18/h3-5,7,9-16,27,36,38-44,46-47H,2,6,8,17H2,1H3,(H,48,49)
• InChIKey: PSQCFQSDVBVCAA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 237.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?

The IUPAC name of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (CID 162828266) is 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.

What is the SMILES notation for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?

The canonical SMILES for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is CCNCC(c1cc(O)c(O)c(O)c1)C(OC(=O)C=Cc1cc(O)c(O)c2c1C=C(c1cc(O)c(O)cc1-c1cccc(O)c1)CC2)C(=O)O.

What is the InChIKey of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?

The InChIKey is PSQCFQSDVBVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO12/c1-2-38-17-27(21-13-31(43)35(47)32(44)14-21)36(37(48)49)50-33(45)9-7-20-12-30(42)34(46)23-8-6-19(11-24(20)23)26-16-29(41)28(40)15-25(26)18-4-3-5-22(39)10-18/h3-5,7,9-16,27,36,38-44,46-47H,2,6,8,17H2,1H3,(H,48,49).

What are the key properties of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?

2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid has a molecular weight of 685.68 g/mol, XLogP of 4.89, 11 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is sourced from PubChem (CID 162828266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).