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

C29H32ClNO5 — CID 24895561

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C29H32ClNO5/c30-23-6-4-5-22(17-23)27(32)19-31-15-16-35-24-12-9-20(10-13-24)21-11-14-26(29(33)34)28(18-21)36-25-7-2-1-3-8-25/h4-6,9-14,17-18,25,27,31-32H,1-3,7-8,15-16,19H2,(H,33,34)/t27-/m0/s1
InChIKeyIIDUXNTUNDZZQP-MHZLTWQESA-N
MW510.03 g/mol
LogP6.12
Rot. Bonds11

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

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid (PubChem CID 24895561) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid
PubChem CID24895561
Molecular FormulaC29H32ClNO5
Molecular Weight510.03 g/mol
Exact Mass509.20
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C29H32ClNO5/c30-23-6-4-5-22(17-23)27(32)19-31-15-16-35-24-12-9-20(10-13-24)21-11-14-26(29(33)34)28(18-21)36-25-7-2-1-3-8-25/h4-6,9-14,17-18,25,27,31-32H,1-3,7-8,15-16,19H2,(H,33,34)/t27-/m0/s1
InChIKeyIIDUXNTUNDZZQP-MHZLTWQESA-N
XLogP6.12
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.12
H-Bond Donors ≤ 53
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 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid (CID 24895561) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid is O=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid?
The InChIKey is IIDUXNTUNDZZQP-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32ClNO5/c30-23-6-4-5-22(17-23)27(32)19-31-15-16-35-24-12-9-20(10-13-24)21-11-14-26(29(33)34)28(18-21)36-25-7-2-1-3-8-25/h4-6,9-14,17-18,25,27,31-32H,1-3,7-8,15-16,19H2,(H,33,34)/t27-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid has a molecular weight of 510.03 g/mol, XLogP of 6.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-cyclohexyloxybenzoic acid is sourced from PubChem (CID 24895561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).