(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide

C17H23FN2O4 — CID 144982494

IUPAC(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide
SMILESCO/C=C/C(=O)NC(=O)Nc1cc(C(C)(C)C)c(OC)c(C)c1F
InChIInChI=1S/C17H23FN2O4/c1-10-14(18)12(9-11(15(10)24-6)17(2,3)4)19-16(22)20-13(21)7-8-23-5/h7-9H,1-6H3,(H2,19,20,21,22)/b8-7+
InChIKeyJQEPTTRWQWSSJM-BQYQJAHWSA-N
MW338.38 g/mol
LogP3.25
Rot. Bonds4

About (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide

(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide (PubChem CID 144982494) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide
PubChem CID144982494
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide
SMILESCO/C=C/C(=O)NC(=O)Nc1cc(C(C)(C)C)c(OC)c(C)c1F
InChIInChI=1S/C17H23FN2O4/c1-10-14(18)12(9-11(15(10)24-6)17(2,3)4)19-16(22)20-13(21)7-8-23-5/h7-9H,1-6H3,(H2,19,20,21,22)/b8-7+
InChIKeyJQEPTTRWQWSSJM-BQYQJAHWSA-N
XLogP3.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide;ethane
CID 144982493
(E)-N-[(3-bromo-5-tert-butyl-4-chloro-2-fluorophenyl)carbamoyl]-3-methoxyprop-2-enamide
CID 118612688
N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide
CID 76602086
4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]-3-methylbenzoic acid
CID 67066562
methyl 4-[3-tert-butyl-2-methoxy-5-(3-methoxyprop-2-enoylcarbamoylamino)phenyl]benzoate
CID 77220223
methyl 2-(4-fluoro-2-methoxy-3,5-dimethylphenyl)-2-methylpropanoate
CID 144982422
ethyl N-(4-tert-butyl-2-fluoro-3-methylphenyl)carbamate
CID 23069482
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
CID 82267890
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069957
tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678
methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate
CID 87622836
N-(1-aminoprop-1-enyl)-3,5-ditert-butyl-4-methoxy-2-methylbenzamide
CID 173312654

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide?
The IUPAC name of (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide (CID 144982494) is (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide?
The canonical SMILES for (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide is CO/C=C/C(=O)NC(=O)Nc1cc(C(C)(C)C)c(OC)c(C)c1F.
What is the InChIKey of (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide?
The InChIKey is JQEPTTRWQWSSJM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10-14(18)12(9-11(15(10)24-6)17(2,3)4)19-16(22)20-13(21)7-8-23-5/h7-9H,1-6H3,(H2,19,20,21,22)/b8-7+.
What are the key properties of (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide?
(E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide has a molecular weight of 338.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-tert-butyl-2-fluoro-4-methoxy-3-methylphenyl)carbamoyl]-3-methoxyprop-2-enamide is sourced from PubChem (CID 144982494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).