carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate

C27H21NO6 — CID 90758682

IUPACcarbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCC(=O)c1cc2oc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)OC(N)=O)c2cc1C1CC1
InChIInChI=1S/C27H21NO6/c1-15(29)20-14-23-22(13-21(20)16-7-8-16)24(26(30)34-27(28)31)25(33-23)17-9-11-19(12-10-17)32-18-5-3-2-4-6-18/h2-6,9-14,16H,7-8H2,1H3,(H2,28,31)
InChIKeyTVPHPAZSFMUXNW-UHFFFAOYSA-N
MW455.47 g/mol
LogP6.21
Rot. Bonds6

About carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate

carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate (PubChem CID 90758682) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
PubChem CID90758682
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Namecarbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCC(=O)c1cc2oc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)OC(N)=O)c2cc1C1CC1
InChIInChI=1S/C27H21NO6/c1-15(29)20-14-23-22(13-21(20)16-7-8-16)24(26(30)34-27(28)31)25(33-23)17-9-11-19(12-10-17)32-18-5-3-2-4-6-18/h2-6,9-14,16H,7-8H2,1H3,(H2,28,31)
InChIKeyTVPHPAZSFMUXNW-UHFFFAOYSA-N
XLogP6.21
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate (CID 90758682) is carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate is CC(=O)c1cc2oc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)OC(N)=O)c2cc1C1CC1.
What is the InChIKey of carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
The InChIKey is TVPHPAZSFMUXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-15(29)20-14-23-22(13-21(20)16-7-8-16)24(26(30)34-27(28)31)25(33-23)17-9-11-19(12-10-17)32-18-5-3-2-4-6-18/h2-6,9-14,16H,7-8H2,1H3,(H2,28,31).
What are the key properties of carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate?
carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-acetyl-5-cyclopropyl-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 90758682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).