3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid

C30H27ClN2O5 — CID 44580041

IUPAC3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccccc2)cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C30H27ClN2O5/c31-24-10-5-9-22(15-24)28(34)19-32-13-12-20-6-4-11-26(14-20)38-27-17-23(30(36)37)16-25(18-27)33-29(35)21-7-2-1-3-8-21/h1-11,14-18,28,32,34H,12-13,19H2,(H,33,35)(H,36,37)/t28-/m0/s1
InChIKeyJYOYGGGCNFBSLY-NDEPHWFRSA-N
MW531.01 g/mol
LogP5.95
Rot. Bonds11

About 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid

3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid (PubChem CID 44580041) has the molecular formula C30H27ClN2O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
PubChem CID44580041
Molecular FormulaC30H27ClN2O5
Molecular Weight531.01 g/mol
Exact Mass530.16
IUPAC Name3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccccc2)cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C30H27ClN2O5/c31-24-10-5-9-22(15-24)28(34)19-32-13-12-20-6-4-11-26(14-20)38-27-17-23(30(36)37)16-25(18-27)33-29(35)21-7-2-1-3-8-21/h1-11,14-18,28,32,34H,12-13,19H2,(H,33,35)(H,36,37)/t28-/m0/s1
InChIKeyJYOYGGGCNFBSLY-NDEPHWFRSA-N
XLogP5.95
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 55.95
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 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
The IUPAC name of 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid (CID 44580041) is 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
The canonical SMILES for 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid is O=C(O)c1cc(NC(=O)c2ccccc2)cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1.
What is the InChIKey of 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
The InChIKey is JYOYGGGCNFBSLY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27ClN2O5/c31-24-10-5-9-22(15-24)28(34)19-32-13-12-20-6-4-11-26(14-20)38-27-17-23(30(36)37)16-25(18-27)33-29(35)21-7-2-1-3-8-21/h1-11,14-18,28,32,34H,12-13,19H2,(H,33,35)(H,36,37)/t28-/m0/s1.
What are the key properties of 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid has a molecular weight of 531.01 g/mol, XLogP of 5.95, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid is sourced from PubChem (CID 44580041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).