2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid

C31H25NO11 — CID 5327954

IUPAC2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid
SMILESO=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H25NO11/c33-20-8-4-16(5-9-20)12-19(32-29(39)17-6-10-21(34)11-7-17)15-43-31(42)18-13-24(36)27(25(37)14-18)28(38)26-22(30(40)41)2-1-3-23(26)35/h1-11,13-14,19,33-37H,12,15H2,(H,32,39)(H,40,41)
InChIKeyVPEJFQOFLQHCIE-UHFFFAOYSA-N
MW587.54 g/mol
LogP3.34
Rot. Bonds10

About 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid (PubChem CID 5327954) has the molecular formula C31H25NO11 and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid
PubChem CID5327954
Molecular FormulaC31H25NO11
Molecular Weight587.54 g/mol
Exact Mass587.14
IUPAC Name2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid
SMILESO=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H25NO11/c33-20-8-4-16(5-9-20)12-19(32-29(39)17-6-10-21(34)11-7-17)15-43-31(42)18-13-24(36)27(25(37)14-18)28(38)26-22(30(40)41)2-1-3-23(26)35/h1-11,13-14,19,33-37H,12,15H2,(H,32,39)(H,40,41)
InChIKeyVPEJFQOFLQHCIE-UHFFFAOYSA-N
XLogP3.34
TPSA210.92 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 53.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid (CID 5327954) is 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid is O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid?
The InChIKey is VPEJFQOFLQHCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO11/c33-20-8-4-16(5-9-20)12-19(32-29(39)17-6-10-21(34)11-7-17)15-43-31(42)18-13-24(36)27(25(37)14-18)28(38)26-22(30(40)41)2-1-3-23(26)35/h1-11,13-14,19,33-37H,12,15H2,(H,32,39)(H,40,41).
What are the key properties of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid?
2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid has a molecular weight of 587.54 g/mol, XLogP of 3.34, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]-3-(4-hydroxyphenyl)propoxy]carbonylbenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 5327954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).