[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate

C32H24N2O6S — CID 87047611

IUPAC[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C32H24N2O6S/c1-38-28-13-11-21(16-26(28)33-30(36)18-41-32-34-25-8-4-5-9-29(25)40-32)31(37)39-17-27(35)20-10-12-24-22(15-20)14-19-6-2-3-7-23(19)24/h2-13,15-16H,14,17-18H2,1H3,(H,33,36)
InChIKeyKDUYZEJRRWOCHO-UHFFFAOYSA-N
MW564.62 g/mol
LogP6.18
Rot. Bonds9

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate (PubChem CID 87047611) has the molecular formula C32H24N2O6S and a molecular weight of 564.62 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate
PubChem CID87047611
Molecular FormulaC32H24N2O6S
Molecular Weight564.62 g/mol
Exact Mass564.14
IUPAC Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C32H24N2O6S/c1-38-28-13-11-21(16-26(28)33-30(36)18-41-32-34-25-8-4-5-9-29(25)40-32)31(37)39-17-27(35)20-10-12-24-22(15-20)14-19-6-2-3-7-23(19)24/h2-13,15-16H,14,17-18H2,1H3,(H,33,36)
InChIKeyKDUYZEJRRWOCHO-UHFFFAOYSA-N
XLogP6.18
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?
The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate (CID 87047611) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate.
What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?
The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?
The InChIKey is KDUYZEJRRWOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O6S/c1-38-28-13-11-21(16-26(28)33-30(36)18-41-32-34-25-8-4-5-9-29(25)40-32)31(37)39-17-27(35)20-10-12-24-22(15-20)14-19-6-2-3-7-23(19)24/h2-13,15-16H,14,17-18H2,1H3,(H,33,36).
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?
[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate has a molecular weight of 564.62 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 87047611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).