4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide

C28H28N2O3 — CID 152804958

IUPAC4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide
SMILESC/C=C/C(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3c2-c2ccc(C(C)(C)O)cc2C3)c1
InChIInChI=1S/C28H28N2O3/c1-5-7-25(31)30(4)20-9-6-8-17(15-20)21-12-13-23(27(29)32)24-16-18-14-19(28(2,3)33)10-11-22(18)26(21)24/h5-15,33H,16H2,1-4H3,(H2,29,32)/b7-5+
InChIKeySPCTWENPZQQROO-FNORWQNLSA-N
MW440.54 g/mol
LogP4.79
Rot. Bonds5

About 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide

4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide (PubChem CID 152804958) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide
PubChem CID152804958
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide
SMILESC/C=C/C(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3c2-c2ccc(C(C)(C)O)cc2C3)c1
InChIInChI=1S/C28H28N2O3/c1-5-7-25(31)30(4)20-9-6-8-17(15-20)21-12-13-23(27(29)32)24-16-18-14-19(28(2,3)33)10-11-22(18)26(21)24/h5-15,33H,16H2,1-4H3,(H2,29,32)/b7-5+
InChIKeySPCTWENPZQQROO-FNORWQNLSA-N
XLogP4.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide?
The IUPAC name of 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide (CID 152804958) is 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide.
What is the SMILES notation for 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide?
The canonical SMILES for 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide is C/C=C/C(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3c2-c2ccc(C(C)(C)O)cc2C3)c1.
What is the InChIKey of 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide?
The InChIKey is SPCTWENPZQQROO-FNORWQNLSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-7-25(31)30(4)20-9-6-8-17(15-20)21-12-13-23(27(29)32)24-16-18-14-19(28(2,3)33)10-11-22(18)26(21)24/h5-15,33H,16H2,1-4H3,(H2,29,32)/b7-5+.
What are the key properties of 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide?
4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(E)-but-2-enoyl]-methylamino]phenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide is sourced from PubChem (CID 152804958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).