(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate

C26H28FNO2 — CID 146788588

IUPAC(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate
SMILESCc1ccc(OC(=O)C[C@H](C)C2CCC(c3ccnc4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C26H28FNO2/c1-17-3-10-22(11-4-17)30-26(29)15-18(2)19-5-7-20(8-6-19)23-13-14-28-25-12-9-21(27)16-24(23)25/h3-4,9-14,16,18-20H,5-8,15H2,1-2H3/t18-,19?,20?/m0/s1
InChIKeyRVJGHROGITTWNT-HDYDNRTBSA-N
MW405.51 g/mol
LogP6.59
Rot. Bonds5

About (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate

(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate (PubChem CID 146788588) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate.

Molecular Properties

Compound Name(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate
PubChem CID146788588
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Name(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate
SMILESCc1ccc(OC(=O)C[C@H](C)C2CCC(c3ccnc4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C26H28FNO2/c1-17-3-10-22(11-4-17)30-26(29)15-18(2)19-5-7-20(8-6-19)23-13-14-28-25-12-9-21(27)16-24(23)25/h3-4,9-14,16,18-20H,5-8,15H2,1-2H3/t18-,19?,20?/m0/s1
InChIKeyRVJGHROGITTWNT-HDYDNRTBSA-N
XLogP6.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate?
The IUPAC name of (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate (CID 146788588) is (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate.
What is the SMILES notation for (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate?
The canonical SMILES for (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate is Cc1ccc(OC(=O)C[C@H](C)C2CCC(c3ccnc4ccc(F)cc34)CC2)cc1.
What is the InChIKey of (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate?
The InChIKey is RVJGHROGITTWNT-HDYDNRTBSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-17-3-10-22(11-4-17)30-26(29)15-18(2)19-5-7-20(8-6-19)23-13-14-28-25-12-9-21(27)16-24(23)25/h3-4,9-14,16,18-20H,5-8,15H2,1-2H3/t18-,19?,20?/m0/s1.
What are the key properties of (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate?
(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate has a molecular weight of 405.51 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate is sourced from PubChem (CID 146788588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).