(E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid

C16H19ClFNO2 — CID 18466824

IUPAC(E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid
SMILESC/C(=C(\F)C(=O)O)c1cc(Cl)c2c(c1)CCCN2C(C)C
InChIInChI=1S/C16H19ClFNO2/c1-9(2)19-6-4-5-11-7-12(8-13(17)15(11)19)10(3)14(18)16(20)21/h7-9H,4-6H2,1-3H3,(H,20,21)/b14-10+
InChIKeyJZSNKCCPYRTJFU-GXDHUFHOSA-N
MW311.78 g/mol
LogP4.29
Rot. Bonds3

About (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid

(E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid (PubChem CID 18466824) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid
PubChem CID18466824
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name(E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid
SMILESC/C(=C(\F)C(=O)O)c1cc(Cl)c2c(c1)CCCN2C(C)C
InChIInChI=1S/C16H19ClFNO2/c1-9(2)19-6-4-5-11-7-12(8-13(17)15(11)19)10(3)14(18)16(20)21/h7-9H,4-6H2,1-3H3,(H,20,21)/b14-10+
InChIKeyJZSNKCCPYRTJFU-GXDHUFHOSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid?
The IUPAC name of (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid (CID 18466824) is (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid?
The canonical SMILES for (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid is C/C(=C(\F)C(=O)O)c1cc(Cl)c2c(c1)CCCN2C(C)C.
What is the InChIKey of (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid?
The InChIKey is JZSNKCCPYRTJFU-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c1-9(2)19-6-4-5-11-7-12(8-13(17)15(11)19)10(3)14(18)16(20)21/h7-9H,4-6H2,1-3H3,(H,20,21)/b14-10+.
What are the key properties of (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid?
(E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid has a molecular weight of 311.78 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 18466824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).