2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid

C31H25NO10 — CID 5327950

IUPAC2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
SMILESO=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C31H25NO10/c33-21-11-9-17(10-12-21)13-20(32-29(38)18-5-2-1-3-6-18)16-42-31(41)19-14-24(35)27(25(36)15-19)28(37)26-22(30(39)40)7-4-8-23(26)34/h1-12,14-15,20,33-36H,13,16H2,(H,32,38)(H,39,40)
InChIKeyWKLWTTAEKXMDBA-UHFFFAOYSA-N
MW571.54 g/mol
LogP3.64
Rot. Bonds10

About 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid

2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid (PubChem CID 5327950) has the molecular formula C31H25NO10 and a molecular weight of 571.54 g/mol. Its IUPAC name is 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
PubChem CID5327950
Molecular FormulaC31H25NO10
Molecular Weight571.54 g/mol
Exact Mass571.15
IUPAC Name2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
SMILESO=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C31H25NO10/c33-21-11-9-17(10-12-21)13-20(32-29(38)18-5-2-1-3-6-18)16-42-31(41)19-14-24(35)27(25(36)15-19)28(37)26-22(30(39)40)7-4-8-23(26)34/h1-12,14-15,20,33-36H,13,16H2,(H,32,38)(H,39,40)
InChIKeyWKLWTTAEKXMDBA-UHFFFAOYSA-N
XLogP3.64
TPSA190.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.54
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid (CID 5327950) is 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-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)c1ccccc1.
What is the InChIKey of 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
The InChIKey is WKLWTTAEKXMDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO10/c33-21-11-9-17(10-12-21)13-20(32-29(38)18-5-2-1-3-6-18)16-42-31(41)19-14-24(35)27(25(36)15-19)28(37)26-22(30(39)40)7-4-8-23(26)34/h1-12,14-15,20,33-36H,13,16H2,(H,32,38)(H,39,40).
What are the key properties of 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid has a molecular weight of 571.54 g/mol, XLogP of 3.64, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-benzamido-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 5327950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).