N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide

C21H19BrClNO3 — CID 55862229

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C21H19BrClNO3/c22-16-3-1-2-15(12-16)21(6-8-26-9-7-21)13-24-20(25)19-11-14-10-17(23)4-5-18(14)27-19/h1-5,10-12H,6-9,13H2,(H,24,25)
InChIKeyRFLSEHAKCMKGQJ-UHFFFAOYSA-N
MW448.74 g/mol
LogP5.33
Rot. Bonds4

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 55862229) has the molecular formula C21H19BrClNO3 and a molecular weight of 448.74 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID55862229
Molecular FormulaC21H19BrClNO3
Molecular Weight448.74 g/mol
Exact Mass447.02
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C21H19BrClNO3/c22-16-3-1-2-15(12-16)21(6-8-26-9-7-21)13-24-20(25)19-11-14-10-17(23)4-5-18(14)27-19/h1-5,10-12H,6-9,13H2,(H,24,25)
InChIKeyRFLSEHAKCMKGQJ-UHFFFAOYSA-N
XLogP5.33
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
5-bromo-2-chloro-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]benzamide
CID 27449067
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
CID 119738820
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-N'-[3-(4-chlorophenyl)cyclobutyl]oxamide
CID 166332734
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
CID 55889890

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide (CID 55862229) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide is O=C(NCC1(c2cccc(Br)c2)CCOCC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is RFLSEHAKCMKGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO3/c22-16-3-1-2-15(12-16)21(6-8-26-9-7-21)13-24-20(25)19-11-14-10-17(23)4-5-18(14)27-19/h1-5,10-12H,6-9,13H2,(H,24,25).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 448.74 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55862229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).