acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C35H43FN2O4 — CID 145016038

About acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 145016038) has the molecular formula C35H43FN2O4 and a molecular weight of 574.74 g/mol. Its IUPAC name is acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 145016038
• Molecular Formula: C35H43FN2O4
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.32
• IUPAC Name: acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: C#C.C1CC1.CCN(CC)Cc1cc(C2CCc3ccc(C[C@H](C)C(=O)O)cc3O2)c(F)cc1-c1ccnc(OC)c1
• InChI: InChI=1S/C30H35FN2O4.C3H6.C2H2/c1-5-33(6-2)18-23-15-25(26(31)17-24(23)22-11-12-32-29(16-22)36-4)27-10-9-21-8-7-20(14-28(21)37-27)13-19(3)30(34)35;1-2-3-1;1-2/h7-8,11-12,14-17,19,27H,5-6,9-10,13,18H2,1-4H3,(H,34,35);1-3H2;1-2H/t19-,27?;;/m0../s1
• InChIKey: KTGKEHNKGRZGNS-KPKSSGFGSA-N
• XLogP: 7.49
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 145016038) is acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C#C.C1CC1.CCN(CC)Cc1cc(C2CCc3ccc(C[C@H](C)C(=O)O)cc3O2)c(F)cc1-c1ccnc(OC)c1.

What is the InChIKey of acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is KTGKEHNKGRZGNS-KPKSSGFGSA-N. The full InChI is InChI=1S/C30H35FN2O4.C3H6.C2H2/c1-5-33(6-2)18-23-15-25(26(31)17-24(23)22-11-12-32-29(16-22)36-4)27-10-9-21-8-7-20(14-28(21)37-27)13-19(3)30(34)35;1-2-3-1;1-2/h7-8,11-12,14-17,19,27H,5-6,9-10,13,18H2,1-4H3,(H,34,35);1-3H2;1-2H/t19-,27?;;/m0../s1.

What are the key properties of acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 574.74 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145016038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).