4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid

C30H34ClNO4 — CID 69052306

IUPAC4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C30H34ClNO4/c1-20(32-19-28(33)24-6-5-7-25(31)17-24)16-21-10-12-22(13-11-21)23-14-15-27(30(34)35)29(18-23)36-26-8-3-2-4-9-26/h5-7,10-15,17-18,20,26,28,32-33H,2-4,8-9,16,19H2,1H3,(H,34,35)/t20-,28+/m1/s1
InChIKeyNXZIBQVTAIOHLA-NGOKVRLYSA-N
MW508.06 g/mol
LogP6.67
Rot. Bonds10

About 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid

4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid (PubChem CID 69052306) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
PubChem CID69052306
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C30H34ClNO4/c1-20(32-19-28(33)24-6-5-7-25(31)17-24)16-21-10-12-22(13-11-21)23-14-15-27(30(34)35)29(18-23)36-26-8-3-2-4-9-26/h5-7,10-15,17-18,20,26,28,32-33H,2-4,8-9,16,19H2,1H3,(H,34,35)/t20-,28+/m1/s1
InChIKeyNXZIBQVTAIOHLA-NGOKVRLYSA-N
XLogP6.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid (CID 69052306) is 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid is C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid?
The InChIKey is NXZIBQVTAIOHLA-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-20(32-19-28(33)24-6-5-7-25(31)17-24)16-21-10-12-22(13-11-21)23-14-15-27(30(34)35)29(18-23)36-26-8-3-2-4-9-26/h5-7,10-15,17-18,20,26,28,32-33H,2-4,8-9,16,19H2,1H3,(H,34,35)/t20-,28+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid?
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid has a molecular weight of 508.06 g/mol, XLogP of 6.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid is sourced from PubChem (CID 69052306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).