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

C26H25NO9 — CID 5327951

IUPAC2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
SMILESCN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIInChI=1S/C26H25NO9/c1-27(2)16(10-14-6-8-17(28)9-7-14)13-36-26(35)15-11-20(30)23(21(31)12-15)24(32)22-18(25(33)34)4-3-5-19(22)29/h3-9,11-12,16,28-31H,10,13H2,1-2H3,(H,33,34)
InChIKeyWQSCDMQTCWOCID-UHFFFAOYSA-N
MW495.48 g/mol
LogP2.77
Rot. Bonds9

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

2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid (PubChem CID 5327951) has the molecular formula C26H25NO9 and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
PubChem CID5327951
Molecular FormulaC26H25NO9
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
SMILESCN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIInChI=1S/C26H25NO9/c1-27(2)16(10-14-6-8-17(28)9-7-14)13-36-26(35)15-11-20(30)23(21(31)12-15)24(32)22-18(25(33)34)4-3-5-19(22)29/h3-9,11-12,16,28-31H,10,13H2,1-2H3,(H,33,34)
InChIKeyWQSCDMQTCWOCID-UHFFFAOYSA-N
XLogP2.77
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid (CID 5327951) is 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid is CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1.
What is the InChIKey of 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
The InChIKey is WQSCDMQTCWOCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO9/c1-27(2)16(10-14-6-8-17(28)9-7-14)13-36-26(35)15-11-20(30)23(21(31)12-15)24(32)22-18(25(33)34)4-3-5-19(22)29/h3-9,11-12,16,28-31H,10,13H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid?
2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid has a molecular weight of 495.48 g/mol, XLogP of 2.77, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)-3-(4-hydroxyphenyl)propoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 5327951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).