tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate

C22H25FN2O5 — CID 56571509

IUPACtert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cc(F)ccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H25FN2O5/c1-22(2,3)30-21(27)25-17-9-7-15(23)13-18(17)24-20(26)11-6-14-12-16(28-4)8-10-19(14)29-5/h6-13H,1-5H3,(H,24,26)(H,25,27)/b11-6+
InChIKeySQYYRPDPJYZRIF-IZZDOVSWSA-N
MW416.45 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate

tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate (PubChem CID 56571509) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate
PubChem CID56571509
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Nametert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cc(F)ccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H25FN2O5/c1-22(2,3)30-21(27)25-17-9-7-15(23)13-18(17)24-20(26)11-6-14-12-16(28-4)8-10-19(14)29-5/h6-13H,1-5H3,(H,24,26)(H,25,27)/b11-6+
InChIKeySQYYRPDPJYZRIF-IZZDOVSWSA-N
XLogP4.84
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-fluoro-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
CID 56571736
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-(2-chloro-4-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7926708
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129
3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753993
(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 2666320
N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4023340
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7962122
(E)-N-(2-acetylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749582
(E)-N-(2,5-dibromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 39166862
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate (CID 56571509) is tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate is COc1ccc(OC)c(/C=C/C(=O)Nc2cc(F)ccc2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate?
The InChIKey is SQYYRPDPJYZRIF-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-22(2,3)30-21(27)25-17-9-7-15(23)13-18(17)24-20(26)11-6-14-12-16(28-4)8-10-19(14)29-5/h6-13H,1-5H3,(H,24,26)(H,25,27)/b11-6+.
What are the key properties of tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate?
tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate has a molecular weight of 416.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 56571509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).