2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid

C30H35NO4 — CID 24894202

IUPAC2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-21(31-20-28(32)24-8-4-2-5-9-24)18-22-12-14-23(15-13-22)25-16-17-27(30(33)34)29(19-25)35-26-10-6-3-7-11-26/h2,4-5,8-9,12-17,19,21,26,28,31-32H,3,6-7,10-11,18,20H2,1H3,(H,33,34)/t21-,28+/m1/s1
InChIKeyBTGYMCRAGAZJTI-PIKZIKFNSA-N
MW473.61 g/mol
LogP6.02
Rot. Bonds10

About 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid

2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 24894202) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
PubChem CID24894202
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-21(31-20-28(32)24-8-4-2-5-9-24)18-22-12-14-23(15-13-22)25-16-17-27(30(33)34)29(19-25)35-26-10-6-3-7-11-26/h2,4-5,8-9,12-17,19,21,26,28,31-32H,3,6-7,10-11,18,20H2,1H3,(H,33,34)/t21-,28+/m1/s1
InChIKeyBTGYMCRAGAZJTI-PIKZIKFNSA-N
XLogP6.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid (CID 24894202) is 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid is C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1ccccc1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is BTGYMCRAGAZJTI-PIKZIKFNSA-N. The full InChI is InChI=1S/C30H35NO4/c1-21(31-20-28(32)24-8-4-2-5-9-24)18-22-12-14-23(15-13-22)25-16-17-27(30(33)34)29(19-25)35-26-10-6-3-7-11-26/h2,4-5,8-9,12-17,19,21,26,28,31-32H,3,6-7,10-11,18,20H2,1H3,(H,33,34)/t21-,28+/m1/s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 24894202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).