ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate

C23H23FN2O4 — CID 155814190

IUPACethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate
SMILESC=CC(=O)N[C@@H](/C=C/C(=O)OCC)Cc1ccc(-c2cc(F)cc(C(N)=O)c2)cc1
InChIInChI=1S/C23H23FN2O4/c1-3-21(27)26-20(9-10-22(28)30-4-2)11-15-5-7-16(8-6-15)17-12-18(23(25)29)14-19(24)13-17/h3,5-10,12-14,20H,1,4,11H2,2H3,(H2,25,29)(H,26,27)/b10-9+/t20-/m0/s1
InChIKeyHQZYTOQPRDLLSW-XTXLJPNXSA-N
MW410.45 g/mol
LogP2.92
Rot. Bonds9

About ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate

ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate (PubChem CID 155814190) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate
PubChem CID155814190
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Nameethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate
SMILESC=CC(=O)N[C@@H](/C=C/C(=O)OCC)Cc1ccc(-c2cc(F)cc(C(N)=O)c2)cc1
InChIInChI=1S/C23H23FN2O4/c1-3-21(27)26-20(9-10-22(28)30-4-2)11-15-5-7-16(8-6-15)17-12-18(23(25)29)14-19(24)13-17/h3,5-10,12-14,20H,1,4,11H2,2H3,(H2,25,29)(H,26,27)/b10-9+/t20-/m0/s1
InChIKeyHQZYTOQPRDLLSW-XTXLJPNXSA-N
XLogP2.92
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate?
The IUPAC name of ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate (CID 155814190) is ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate is C=CC(=O)N[C@@H](/C=C/C(=O)OCC)Cc1ccc(-c2cc(F)cc(C(N)=O)c2)cc1.
What is the InChIKey of ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate?
The InChIKey is HQZYTOQPRDLLSW-XTXLJPNXSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-3-21(27)26-20(9-10-22(28)30-4-2)11-15-5-7-16(8-6-15)17-12-18(23(25)29)14-19(24)13-17/h3,5-10,12-14,20H,1,4,11H2,2H3,(H2,25,29)(H,26,27)/b10-9+/t20-/m0/s1.
What are the key properties of ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate?
ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate has a molecular weight of 410.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-5-[4-(3-carbamoyl-5-fluorophenyl)phenyl]-4-(prop-2-enoylamino)pent-2-enoate is sourced from PubChem (CID 155814190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).