ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde

C35H44FN3O5 — CID 144727245

IUPACethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
SMILESC=C(C)NC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CCNC)c1.C=O.C=O.CC.CC
InChIInChI=1S/C29H28FN3O3.2C2H6.2CH2O/c1-17(2)33-28(34)21-7-5-6-19(14-21)23-16-24-25(15-20(23)12-13-31-3)36-27(26(24)29(35)32-4)18-8-10-22(30)11-9-18;4*1-2/h5-11,14-16,31H,1,12-13H2,2-4H3,(H,32,35)(H,33,34);2*1-2H3;2*1H2
InChIKeyQPEIBZCLPUTVDG-UHFFFAOYSA-N
MW605.75 g/mol
LogP6.97
Rot. Bonds8

About ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde

ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde (PubChem CID 144727245) has the molecular formula C35H44FN3O5 and a molecular weight of 605.75 g/mol. Its IUPAC name is ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde.

Molecular Properties

Compound Nameethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
PubChem CID144727245
Molecular FormulaC35H44FN3O5
Molecular Weight605.75 g/mol
Exact Mass605.33
IUPAC Nameethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
SMILESC=C(C)NC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CCNC)c1.C=O.C=O.CC.CC
InChIInChI=1S/C29H28FN3O3.2C2H6.2CH2O/c1-17(2)33-28(34)21-7-5-6-19(14-21)23-16-24-25(15-20(23)12-13-31-3)36-27(26(24)29(35)32-4)18-8-10-22(30)11-9-18;4*1-2/h5-11,14-16,31H,1,12-13H2,2-4H3,(H,32,35)(H,33,34);2*1-2H3;2*1H2
InChIKeyQPEIBZCLPUTVDG-UHFFFAOYSA-N
XLogP6.97
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate
CID 131745795
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
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
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
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
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
6-[2-(dimethylamino)-2-oxoethyl]-5-[3-[(1,3-dimethylcyclobutyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 129091033
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde?
The IUPAC name of 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) is ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde.
What is the SMILES notation for ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde?
The canonical SMILES for ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde is C=C(C)NC(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2CCNC)c1.C=O.C=O.CC.CC.
What is the InChIKey of ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde?
The InChIKey is QPEIBZCLPUTVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3.2C2H6.2CH2O/c1-17(2)33-28(34)21-7-5-6-19(14-21)23-16-24-25(15-20(23)12-13-31-3)36-27(26(24)29(35)32-4)18-8-10-22(30)11-9-18;4*1-2/h5-11,14-16,31H,1,12-13H2,2-4H3,(H,32,35)(H,33,34);2*1-2H3;2*1H2.
What are the key properties of ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde?
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde has a molecular weight of 605.75 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde is sourced from PubChem (CID 144727245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).