benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate

C23H21NO3 — CID 146250671

IUPACbenzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCc1ccccc1)C1CCc2nc(/C=C/c3ccccc3)oc2C1
InChIInChI=1S/C23H21NO3/c25-23(26-16-18-9-5-2-6-10-18)19-12-13-20-21(15-19)27-22(24-20)14-11-17-7-3-1-4-8-17/h1-11,14,19H,12-13,15-16H2/b14-11+
InChIKeyVTTDLDJKTFNVNT-SDNWHVSQSA-N
MW359.43 g/mol
LogP4.69
Rot. Bonds5

About benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate

benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate (PubChem CID 146250671) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate
PubChem CID146250671
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Namebenzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCc1ccccc1)C1CCc2nc(/C=C/c3ccccc3)oc2C1
InChIInChI=1S/C23H21NO3/c25-23(26-16-18-9-5-2-6-10-18)19-12-13-20-21(15-19)27-22(24-20)14-11-17-7-3-1-4-8-17/h1-11,14,19H,12-13,15-16H2/b14-11+
InChIKeyVTTDLDJKTFNVNT-SDNWHVSQSA-N
XLogP4.69
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate?
The IUPAC name of benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate (CID 146250671) is benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate is O=C(OCc1ccccc1)C1CCc2nc(/C=C/c3ccccc3)oc2C1.
What is the InChIKey of benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate?
The InChIKey is VTTDLDJKTFNVNT-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H21NO3/c25-23(26-16-18-9-5-2-6-10-18)19-12-13-20-21(15-19)27-22(24-20)14-11-17-7-3-1-4-8-17/h1-11,14,19H,12-13,15-16H2/b14-11+.
What are the key properties of benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate?
benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-2-phenylethenyl]-4,5,6,7-tetrahydro-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 146250671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).