ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate

C20H21FN2O4 — CID 52527461

IUPACethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC[C@H](O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H21FN2O4/c1-2-27-19(25)11-8-14-6-9-17(10-7-14)23-20(26)22-13-18(24)15-4-3-5-16(21)12-15/h3-12,18,24H,2,13H2,1H3,(H2,22,23,26)/b11-8+/t18-/m0/s1
InChIKeyPYBKVIQWIPTISZ-MZEUMTGBSA-N
MW372.40 g/mol
LogP3.26
Rot. Bonds7

About ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate (PubChem CID 52527461) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate
PubChem CID52527461
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Nameethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC[C@H](O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H21FN2O4/c1-2-27-19(25)11-8-14-6-9-17(10-7-14)23-20(26)22-13-18(24)15-4-3-5-16(21)12-15/h3-12,18,24H,2,13H2,1H3,(H2,22,23,26)/b11-8+/t18-/m0/s1
InChIKeyPYBKVIQWIPTISZ-MZEUMTGBSA-N
XLogP3.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate
CID 97433417
ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
CID 47040229
ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
CID 19962401
ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate
CID 55819147
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
1-[2-(3-fluorophenyl)-2-methoxyethyl]-3-(4-methylphenyl)urea
CID 90623223
1-(4-ethylphenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116760
ethyl (E)-3-[4-[(5-fluoro-2-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 31146550
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 111115027
1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[3-[(4-fluorophenyl)methoxy]phenyl]urea
CID 56520326
ethyl 3-[4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]phenyl]prop-2-enoate
CID 55686063
1-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51102231

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate (CID 52527461) is ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)NC[C@H](O)c2cccc(F)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate?
The InChIKey is PYBKVIQWIPTISZ-MZEUMTGBSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-2-27-19(25)11-8-14-6-9-17(10-7-14)23-20(26)22-13-18(24)15-4-3-5-16(21)12-15/h3-12,18,24H,2,13H2,1H3,(H2,22,23,26)/b11-8+/t18-/m0/s1.
What are the key properties of ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate has a molecular weight of 372.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 52527461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).