7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide

C33H29NO6 — CID 58522947

IUPAC7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NC(COCc3ccccc3)C(=O)Cc3ccc(Oc4ccccc4)cc3)oc12
InChIInChI=1S/C33H29NO6/c1-37-30-14-8-11-25-20-31(40-32(25)30)33(36)34-28(22-38-21-24-9-4-2-5-10-24)29(35)19-23-15-17-27(18-16-23)39-26-12-6-3-7-13-26/h2-18,20,28H,19,21-22H2,1H3,(H,34,36)
InChIKeyQOBXORVUMBITKI-UHFFFAOYSA-N
MW535.60 g/mol
LogP6.36
Rot. Bonds12

About 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide

7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 58522947) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID58522947
Molecular FormulaC33H29NO6
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Name7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NC(COCc3ccccc3)C(=O)Cc3ccc(Oc4ccccc4)cc3)oc12
InChIInChI=1S/C33H29NO6/c1-37-30-14-8-11-25-20-31(40-32(25)30)33(36)34-28(22-38-21-24-9-4-2-5-10-24)29(35)19-23-15-17-27(18-16-23)39-26-12-6-3-7-13-26/h2-18,20,28H,19,21-22H2,1H3,(H,34,36)
InChIKeyQOBXORVUMBITKI-UHFFFAOYSA-N
XLogP6.36
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
4-(3,4-dimethoxyphenyl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]butanamide
CID 58523266
[2-methyl-6-[[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]carbamoyl]phenyl]-oxoazanium
CID 58523072
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151
2-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-2-phenylacetamide
CID 58523051
3-methyl-2-nitroso-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]benzamide
CID 58523073
2-oxo-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-2-phenylacetamide
CID 58523214
2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523067
2-chloro-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]pyridine-3-carboxamide
CID 58523019
2-(2,5-dichlorophenyl)-N-[(2S)-3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523180
N-[(2S)-3-hydroxy-1-(4-methoxyanilino)-1-oxopropan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6722862
7-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 53281678

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide (CID 58522947) is 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NC(COCc3ccccc3)C(=O)Cc3ccc(Oc4ccccc4)cc3)oc12.
What is the InChIKey of 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is QOBXORVUMBITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6/c1-37-30-14-8-11-25-20-31(40-32(25)30)33(36)34-28(22-38-21-24-9-4-2-5-10-24)29(35)19-23-15-17-27(18-16-23)39-26-12-6-3-7-13-26/h2-18,20,28H,19,21-22H2,1H3,(H,34,36).
What are the key properties of 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide?
7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58522947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).