N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide

C24H22BrNO3 — CID 86587378

IUPACN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide
SMILESCCCCc1oc2ccccc2c1C(=O)NCc1ccc2c(Br)c(O)ccc2c1
InChIInChI=1S/C24H22BrNO3/c1-2-3-7-21-22(18-6-4-5-8-20(18)29-21)24(28)26-14-15-9-11-17-16(13-15)10-12-19(27)23(17)25/h4-6,8-13,27H,2-3,7,14H2,1H3,(H,26,28)
InChIKeyVKCZQTCJJHGBEP-UHFFFAOYSA-N
MW452.35 g/mol
LogP6.33
Rot. Bonds6

About N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide

N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide (PubChem CID 86587378) has the molecular formula C24H22BrNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide
PubChem CID86587378
Molecular FormulaC24H22BrNO3
Molecular Weight452.35 g/mol
Exact Mass451.08
IUPAC NameN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide
SMILESCCCCc1oc2ccccc2c1C(=O)NCc1ccc2c(Br)c(O)ccc2c1
InChIInChI=1S/C24H22BrNO3/c1-2-3-7-21-22(18-6-4-5-8-20(18)29-21)24(28)26-14-15-9-11-17-16(13-15)10-12-19(27)23(17)25/h4-6,8-13,27H,2-3,7,14H2,1H3,(H,26,28)
InChIKeyVKCZQTCJJHGBEP-UHFFFAOYSA-N
XLogP6.33
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 86587384
2-butyl-N-[[5-phenyl-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide
CID 10143235
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
2-butyl-N-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]methyl]-1-benzofuran-3-carboxamide
CID 167935809
N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide
CID 10229771
2-butyl-N-[(1-ethylazetidin-2-yl)methyl]-1-benzofuran-3-carboxamide
CID 167891012
N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 90817070
1-bromo-6-(methylaminomethyl)naphthalen-2-ol
CID 69137575
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
10-bromo-2-butylanthracene
CID 155699730
2-butyl-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-benzofuran-3-carboxamide
CID 167967580
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide (CID 86587378) is N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide is CCCCc1oc2ccccc2c1C(=O)NCc1ccc2c(Br)c(O)ccc2c1.
What is the InChIKey of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide?
The InChIKey is VKCZQTCJJHGBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3/c1-2-3-7-21-22(18-6-4-5-8-20(18)29-21)24(28)26-14-15-9-11-17-16(13-15)10-12-19(27)23(17)25/h4-6,8-13,27H,2-3,7,14H2,1H3,(H,26,28).
What are the key properties of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide?
N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide has a molecular weight of 452.35 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86587378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).