2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide

C31H29NO4 — CID 86587381

IUPAC2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide
SMILESCCCCc1oc2ccccc2c1C(=O)NCc1ccc2c(-c3ccc(OC)cc3)c(O)ccc2c1
InChIInChI=1S/C31H29NO4/c1-3-4-8-28-30(25-7-5-6-9-27(25)36-28)31(34)32-19-20-10-16-24-22(18-20)13-17-26(33)29(24)21-11-14-23(35-2)15-12-21/h5-7,9-18,33H,3-4,8,19H2,1-2H3,(H,32,34)
InChIKeyXQCKYQMHXVYHMQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP7.24
Rot. Bonds8

About 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide

2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 86587381) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide
PubChem CID86587381
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide
SMILESCCCCc1oc2ccccc2c1C(=O)NCc1ccc2c(-c3ccc(OC)cc3)c(O)ccc2c1
InChIInChI=1S/C31H29NO4/c1-3-4-8-28-30(25-7-5-6-9-27(25)36-28)31(34)32-19-20-10-16-24-22(18-20)13-17-26(33)29(24)21-11-14-23(35-2)15-12-21/h5-7,9-18,33H,3-4,8,19H2,1-2H3,(H,32,34)
InChIKeyXQCKYQMHXVYHMQ-UHFFFAOYSA-N
XLogP7.24
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide (CID 86587381) is 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide is CCCCc1oc2ccccc2c1C(=O)NCc1ccc2c(-c3ccc(OC)cc3)c(O)ccc2c1.
What is the InChIKey of 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is XQCKYQMHXVYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO4/c1-3-4-8-28-30(25-7-5-6-9-27(25)36-28)31(34)32-19-20-10-16-24-22(18-20)13-17-26(33)29(24)21-11-14-23(35-2)15-12-21/h5-7,9-18,33H,3-4,8,19H2,1-2H3,(H,32,34).
What are the key properties of 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide?
2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[[6-hydroxy-5-(4-methoxyphenyl)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86587381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).