[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate

C18H18FNO4 — CID 51182446

IUPAC[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate
SMILESCCOC(=O)Nc1cccc(OC(=O)CCc2ccccc2F)c1
InChIInChI=1S/C18H18FNO4/c1-2-23-18(22)20-14-7-5-8-15(12-14)24-17(21)11-10-13-6-3-4-9-16(13)19/h3-9,12H,2,10-11H2,1H3,(H,20,22)
InChIKeyRMKZIKCWLYDCMA-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.93
Rot. Bonds6

About [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate

[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate (PubChem CID 51182446) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate
PubChem CID51182446
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate
SMILESCCOC(=O)Nc1cccc(OC(=O)CCc2ccccc2F)c1
InChIInChI=1S/C18H18FNO4/c1-2-23-18(22)20-14-7-5-8-15(12-14)24-17(21)11-10-13-6-3-4-9-16(13)19/h3-9,12H,2,10-11H2,1H3,(H,20,22)
InChIKeyRMKZIKCWLYDCMA-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethoxycarbonylamino)phenyl] 3-phenylpropanoate
CID 51154456
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
ethyl N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9375024
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
ethyl N-[3-[(2-fluorobenzoyl)amino]phenyl]carbamate
CID 847946
[3-(ethoxycarbonylamino)phenyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 34739287
ethyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 30011094
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
[3-(cyclopropylcarbamoyl)phenyl] 3-(2-fluorophenyl)propanoate
CID 86812608
[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate
CID 175075104
ethyl N-[5-[2-(2-fluorophenyl)ethylamino]-2-pyridinyl]carbamate
CID 113028219

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate?
The IUPAC name of [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate (CID 51182446) is [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate.
What is the SMILES notation for [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate?
The canonical SMILES for [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate is CCOC(=O)Nc1cccc(OC(=O)CCc2ccccc2F)c1.
What is the InChIKey of [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate?
The InChIKey is RMKZIKCWLYDCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-2-23-18(22)20-14-7-5-8-15(12-14)24-17(21)11-10-13-6-3-4-9-16(13)19/h3-9,12H,2,10-11H2,1H3,(H,20,22).
What are the key properties of [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate?
[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate has a molecular weight of 331.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 51182446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).