tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate

C21H22F2N2O4 — CID 56571736

IUPACtert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(F)ccc2NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H22F2N2O4/c1-21(2,3)29-20(27)25-16-8-7-14(22)12-17(16)24-19(26)10-6-13-5-9-18(28-4)15(23)11-13/h5-12H,1-4H3,(H,24,26)(H,25,27)/b10-6+
InChIKeyIOKWPWMIPXKTTR-UXBLZVDNSA-N
MW404.41 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate

tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate (PubChem CID 56571736) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
PubChem CID56571736
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Nametert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(F)ccc2NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H22F2N2O4/c1-21(2,3)29-20(27)25-16-8-7-14(22)12-17(16)24-19(26)10-6-13-5-9-18(28-4)15(23)11-13/h5-12H,1-4H3,(H,24,26)(H,25,27)/b10-6+
InChIKeyIOKWPWMIPXKTTR-UXBLZVDNSA-N
XLogP4.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.97
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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Related Compounds

tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate
CID 56571509
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55671893
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 60576782
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
(E)-N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7770255
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-6-methylbenzamide
CID 103597998
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 94763117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate (CID 56571736) is tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate is COc1ccc(/C=C/C(=O)Nc2cc(F)ccc2NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate?
The InChIKey is IOKWPWMIPXKTTR-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-21(2,3)29-20(27)25-16-8-7-14(22)12-17(16)24-19(26)10-6-13-5-9-18(28-4)15(23)11-13/h5-12H,1-4H3,(H,24,26)(H,25,27)/b10-6+.
What are the key properties of tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate?
tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate has a molecular weight of 404.41 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate is sourced from PubChem (CID 56571736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).