(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid

C22H28ClNO6 — CID 10741647

IUPAC(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-n1cccc1)C(=O)O
InChIInChI=1S/C22H28ClNO6/c23-17-10-9-16(19(13-17)24-11-5-6-12-24)7-3-1-2-4-8-18(25)14-22(30,21(28)29)15-20(26)27/h5-6,9-13,18,25,30H,1-4,7-8,14-15H2,(H,26,27)(H,28,29)/t18-,22+/m1/s1
InChIKeyXSYRXKPOOFUMNW-GCJKJVERSA-N
MW437.92 g/mol
LogP3.67
Rot. Bonds13

About (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid

(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid (PubChem CID 10741647) has the molecular formula C22H28ClNO6 and a molecular weight of 437.92 g/mol. Its IUPAC name is (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid
PubChem CID10741647
Molecular FormulaC22H28ClNO6
Molecular Weight437.92 g/mol
Exact Mass437.16
IUPAC Name(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-n1cccc1)C(=O)O
InChIInChI=1S/C22H28ClNO6/c23-17-10-9-16(19(13-17)24-11-5-6-12-24)7-3-1-2-4-8-18(25)14-22(30,21(28)29)15-20(26)27/h5-6,9-13,18,25,30H,1-4,7-8,14-15H2,(H,26,27)(H,28,29)/t18-,22+/m1/s1
InChIKeyXSYRXKPOOFUMNW-GCJKJVERSA-N
XLogP3.67
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid (CID 10741647) is (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid is O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-n1cccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid?
The InChIKey is XSYRXKPOOFUMNW-GCJKJVERSA-N. The full InChI is InChI=1S/C22H28ClNO6/c23-17-10-9-16(19(13-17)24-11-5-6-12-24)7-3-1-2-4-8-18(25)14-22(30,21(28)29)15-20(26)27/h5-6,9-13,18,25,30H,1-4,7-8,14-15H2,(H,26,27)(H,28,29)/t18-,22+/m1/s1.
What are the key properties of (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid?
(2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid has a molecular weight of 437.92 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-8-(4-chloro-2-pyrrol-1-ylphenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 10741647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).