3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

C24H23ClN2O4 — CID 10203539

IUPAC3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)c(Cl)c1
InChIInChI=1S/C24H23ClN2O4/c25-21-11-17(24(29)30)4-7-20(21)15-5-8-23-16(10-15)3-6-19(31-23)13-27-14-22(28)18-2-1-9-26-12-18/h1-2,4-5,7-12,19,22,27-28H,3,6,13-14H2,(H,29,30)/t19-,22+/m1/s1
InChIKeyXCALYEBMDSVIQA-KNQAVFIVSA-N
MW438.91 g/mol
LogP4.12
Rot. Bonds7

About 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 10203539) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
PubChem CID10203539
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)c(Cl)c1
InChIInChI=1S/C24H23ClN2O4/c25-21-11-17(24(29)30)4-7-20(21)15-5-8-23-16(10-15)3-6-19(31-23)13-27-14-22(28)18-2-1-9-26-12-18/h1-2,4-5,7-12,19,22,27-28H,3,6,13-14H2,(H,29,30)/t19-,22+/m1/s1
InChIKeyXCALYEBMDSVIQA-KNQAVFIVSA-N
XLogP4.12
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 10203539) is 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The InChIKey is XCALYEBMDSVIQA-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c25-21-11-17(24(29)30)4-7-20(21)15-5-8-23-16(10-15)3-6-19(31-23)13-27-14-22(28)18-2-1-9-26-12-18/h1-2,4-5,7-12,19,22,27-28H,3,6,13-14H2,(H,29,30)/t19-,22+/m1/s1.
What are the key properties of 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 438.91 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 10203539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).