[4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate

C23H17NO4 — CID 1193352

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C23H17NO4/c1-15-6-10-18(11-7-15)24-22(25)16-8-12-19(13-9-16)27-23(26)21-14-17-4-2-3-5-20(17)28-21/h2-14H,1H3,(H,24,25)
InChIKeyIQEGCRMCBDWJCR-UHFFFAOYSA-N
MW371.39 g/mol
LogP5.21
Rot. Bonds4

About [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate

[4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate (PubChem CID 1193352) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate
PubChem CID1193352
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C23H17NO4/c1-15-6-10-18(11-7-15)24-22(25)16-8-12-19(13-9-16)27-23(26)21-14-17-4-2-3-5-20(17)28-21/h2-14H,1H3,(H,24,25)
InChIKeyIQEGCRMCBDWJCR-UHFFFAOYSA-N
XLogP5.21
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 725660
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CID 725692
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CID 678887
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CID 725661
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CID 1567373
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CID 682562
CID 682562
CID 684790
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CID 777081
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CID 902569
CID 902569

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate (CID 1193352) is [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate is Cc1ccc(NC(=O)c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate?
The InChIKey is IQEGCRMCBDWJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c1-15-6-10-18(11-7-15)24-22(25)16-8-12-19(13-9-16)27-23(26)21-14-17-4-2-3-5-20(17)28-21/h2-14H,1H3,(H,24,25).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 1193352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).