(E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide

C21H22FNO3 — CID 134048019

IUPAC(E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cccc(F)c2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H22FNO3/c1-15-7-9-19(20(12-15)26-14-18-6-3-11-25-18)23-21(24)10-8-16-4-2-5-17(22)13-16/h2,4-5,7-10,12-13,18H,3,6,11,14H2,1H3,(H,23,24)/b10-8+
InChIKeyVVIGXCIGHNFGFG-CSKARUKUSA-N
MW355.41 g/mol
LogP4.34
Rot. Bonds6

About (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 134048019) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID134048019
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name(E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cccc(F)c2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H22FNO3/c1-15-7-9-19(20(12-15)26-14-18-6-3-11-25-18)23-21(24)10-8-16-4-2-5-17(22)13-16/h2,4-5,7-10,12-13,18H,3,6,11,14H2,1H3,(H,23,24)/b10-8+
InChIKeyVVIGXCIGHNFGFG-CSKARUKUSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 60576018
3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 60574673
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
7-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]heptanamide
CID 119743232
6-methyl-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 60574803
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
3-(4-acetamidophenyl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 76869524
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-4-methylsulfonylbenzamide
CID 166192418
N-cyclohexyl-4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzamide
CID 55879674
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182039

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (CID 134048019) is (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2cccc(F)c2)c(OCC2CCCO2)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is VVIGXCIGHNFGFG-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-15-7-9-19(20(12-15)26-14-18-6-3-11-25-18)23-21(24)10-8-16-4-2-5-17(22)13-16/h2,4-5,7-10,12-13,18H,3,6,11,14H2,1H3,(H,23,24)/b10-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 355.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 134048019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).