2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate

C18H15ClF2N2O3 — CID 45109530

IUPAC2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate
SMILESO=C(/C=C/c1ccc(F)cc1Cl)NNC(=O)OCCc1cccc(F)c1
InChIInChI=1S/C18H15ClF2N2O3/c19-16-11-15(21)6-4-13(16)5-7-17(24)22-23-18(25)26-9-8-12-2-1-3-14(20)10-12/h1-7,10-11H,8-9H2,(H,22,24)(H,23,25)/b7-5+
InChIKeyZJKJFTLZUVLERJ-FNORWQNLSA-N
MW380.78 g/mol
LogP3.63
Rot. Bonds5

About 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate

2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate (PubChem CID 45109530) has the molecular formula C18H15ClF2N2O3 and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate.

Molecular Properties

Compound Name2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate
PubChem CID45109530
Molecular FormulaC18H15ClF2N2O3
Molecular Weight380.78 g/mol
Exact Mass380.07
IUPAC Name2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate
SMILESO=C(/C=C/c1ccc(F)cc1Cl)NNC(=O)OCCc1cccc(F)c1
InChIInChI=1S/C18H15ClF2N2O3/c19-16-11-15(21)6-4-13(16)5-7-17(24)22-23-18(25)26-9-8-12-2-1-3-14(20)10-12/h1-7,10-11H,8-9H2,(H,22,24)(H,23,25)/b7-5+
InChIKeyZJKJFTLZUVLERJ-FNORWQNLSA-N
XLogP3.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate
CID 6734363
(2,2-dichlorocyclopropyl)methyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate
CID 6710989
(E)-3-[2-chloro-4-(3-fluorophenyl)phenyl]-N-hydroxyprop-2-enamide
CID 70692229
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
(E)-3-(2,4-dichlorophenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 872620
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
methyl 3-(3-fluorophenyl)-2-[[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 102132663
1,3-dichloro-2-[2-(3-fluorophenyl)ethoxy]benzene
CID 140972707
(E)-3-(3-fluorophenyl)-N-phenylmethoxyprop-2-enamide
CID 32577096
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
N'-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-4-fluorobenzohydrazide
CID 9340429

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate?
The IUPAC name of 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate (CID 45109530) is 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate.
What is the SMILES notation for 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate?
The canonical SMILES for 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate is O=C(/C=C/c1ccc(F)cc1Cl)NNC(=O)OCCc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate?
The InChIKey is ZJKJFTLZUVLERJ-FNORWQNLSA-N. The full InChI is InChI=1S/C18H15ClF2N2O3/c19-16-11-15(21)6-4-13(16)5-7-17(24)22-23-18(25)26-9-8-12-2-1-3-14(20)10-12/h1-7,10-11H,8-9H2,(H,22,24)(H,23,25)/b7-5+.
What are the key properties of 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate?
2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate has a molecular weight of 380.78 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate is sourced from PubChem (CID 45109530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).