(4R)-4-anilino-4-phenylhex-5-ynoic acid

C18H17NO2 — CID 134938819

IUPAC(4R)-4-anilino-4-phenylhex-5-ynoic acid
SMILESC#C[C@@](CCC(=O)O)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-18(14-13-17(20)21,15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h1,3-12,19H,13-14H2,(H,20,21)/t18-/m0/s1
InChIKeyBHGPNDDTUILJMY-SFHVURJKSA-N
MW279.34 g/mol
LogP3.49
Rot. Bonds6

About (4R)-4-anilino-4-phenylhex-5-ynoic acid

(4R)-4-anilino-4-phenylhex-5-ynoic acid (PubChem CID 134938819) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (4R)-4-anilino-4-phenylhex-5-ynoic acid.

Molecular Properties

Compound Name(4R)-4-anilino-4-phenylhex-5-ynoic acid
PubChem CID134938819
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(4R)-4-anilino-4-phenylhex-5-ynoic acid
SMILESC#C[C@@](CCC(=O)O)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-18(14-13-17(20)21,15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h1,3-12,19H,13-14H2,(H,20,21)/t18-/m0/s1
InChIKeyBHGPNDDTUILJMY-SFHVURJKSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-anilino-4-phenylhex-5-ynoic acid?
The IUPAC name of (4R)-4-anilino-4-phenylhex-5-ynoic acid (CID 134938819) is (4R)-4-anilino-4-phenylhex-5-ynoic acid.
What is the SMILES notation for (4R)-4-anilino-4-phenylhex-5-ynoic acid?
The canonical SMILES for (4R)-4-anilino-4-phenylhex-5-ynoic acid is C#C[C@@](CCC(=O)O)(Nc1ccccc1)c1ccccc1.
What is the InChIKey of (4R)-4-anilino-4-phenylhex-5-ynoic acid?
The InChIKey is BHGPNDDTUILJMY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-18(14-13-17(20)21,15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h1,3-12,19H,13-14H2,(H,20,21)/t18-/m0/s1.
What are the key properties of (4R)-4-anilino-4-phenylhex-5-ynoic acid?
(4R)-4-anilino-4-phenylhex-5-ynoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-anilino-4-phenylhex-5-ynoic acid is sourced from PubChem (CID 134938819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).