methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate

C29H25FN2O5 — CID 129091057

IUPACmethyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
SMILESC=C(C)NC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CC(=O)OC)c1
InChIInChI=1S/C29H25FN2O5/c1-16(2)32-28(34)19-7-5-6-18(12-19)22-15-23-24(13-20(22)14-25(33)36-4)37-27(26(23)29(35)31-3)17-8-10-21(30)11-9-17/h5-13,15H,1,14H2,2-4H3,(H,31,35)(H,32,34)
InChIKeyNKOBMKIQONNZKQ-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.24
Rot. Bonds7

About methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate

methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate (PubChem CID 129091057) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
PubChem CID129091057
Molecular FormulaC29H25FN2O5
Molecular Weight500.53 g/mol
Exact Mass500.17
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
SMILESC=C(C)NC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CC(=O)OC)c1
InChIInChI=1S/C29H25FN2O5/c1-16(2)32-28(34)19-7-5-6-18(12-19)22-15-23-24(13-20(22)14-25(33)36-4)37-27(26(23)29(35)31-3)17-8-10-21(30)11-9-17/h5-13,15H,1,14H2,2-4H3,(H,31,35)(H,32,34)
InChIKeyNKOBMKIQONNZKQ-UHFFFAOYSA-N
XLogP5.24
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 158378078
methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate
CID 85470553
2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 129090838
6-[2-(dimethylamino)-2-oxoethyl]-5-[3-[(1,3-dimethylcyclobutyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 129091033
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
5-[3-[[3-(difluoromethoxy)-1-methylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide
CID 130468986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate (CID 129091057) is methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate is C=C(C)NC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate?
The InChIKey is NKOBMKIQONNZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-16(2)32-28(34)19-7-5-6-18(12-19)22-15-23-24(13-20(22)14-25(33)36-4)37-27(26(23)29(35)31-3)17-8-10-21(30)11-9-17/h5-13,15H,1,14H2,2-4H3,(H,31,35)(H,32,34).
What are the key properties of methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate?
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate has a molecular weight of 500.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate is sourced from PubChem (CID 129091057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).