ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate

C34H29F2NO4 — CID 53301442

IUPACethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N3C(c4cccc(OC)c4)=Cc4ccc(F)cc4C3CC(C)=O)cc2)cc1F
InChIInChI=1S/C34H29F2NO4/c1-4-41-34(39)29-15-11-23(18-31(29)36)22-9-13-27(14-10-22)37-32(25-6-5-7-28(17-25)40-3)19-24-8-12-26(35)20-30(24)33(37)16-21(2)38/h5-15,17-20,33H,4,16H2,1-3H3
InChIKeyVFZJOBKDVWKEPS-UHFFFAOYSA-N
MW553.61 g/mol
LogP7.86
Rot. Bonds8

About ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate

ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate (PubChem CID 53301442) has the molecular formula C34H29F2NO4 and a molecular weight of 553.61 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate
PubChem CID53301442
Molecular FormulaC34H29F2NO4
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Nameethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N3C(c4cccc(OC)c4)=Cc4ccc(F)cc4C3CC(C)=O)cc2)cc1F
InChIInChI=1S/C34H29F2NO4/c1-4-41-34(39)29-15-11-23(18-31(29)36)22-9-13-27(14-10-22)37-32(25-6-5-7-28(17-25)40-3)19-24-8-12-26(35)20-30(24)33(37)16-21(2)38/h5-15,17-20,33H,4,16H2,1-3H3
InChIKeyVFZJOBKDVWKEPS-UHFFFAOYSA-N
XLogP7.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate (CID 53301442) is ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(N3C(c4cccc(OC)c4)=Cc4ccc(F)cc4C3CC(C)=O)cc2)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate?
The InChIKey is VFZJOBKDVWKEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2NO4/c1-4-41-34(39)29-15-11-23(18-31(29)36)22-9-13-27(14-10-22)37-32(25-6-5-7-28(17-25)40-3)19-24-8-12-26(35)20-30(24)33(37)16-21(2)38/h5-15,17-20,33H,4,16H2,1-3H3.
What are the key properties of ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate?
ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate has a molecular weight of 553.61 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[4-[7-fluoro-3-(3-methoxyphenyl)-1-(2-oxopropyl)-1H-isoquinolin-2-yl]phenyl]benzoate is sourced from PubChem (CID 53301442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).