(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

C20H20FNO3 — CID 113227314

IUPAC(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C20H20FNO3/c1-14(2)22(13-15-6-4-3-5-7-15)20(25)17-9-8-16(18(21)12-17)10-11-19(23)24/h3-12,14H,13H2,1-2H3,(H,23,24)/b11-10+
InChIKeyLAHBHNBVMAXTMG-ZHACJKMWSA-N
MW341.38 g/mol
LogP3.97
Rot. Bonds6

About (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 113227314) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID113227314
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C20H20FNO3/c1-14(2)22(13-15-6-4-3-5-7-15)20(25)17-9-8-16(18(21)12-17)10-11-19(23)24/h3-12,14H,13H2,1-2H3,(H,23,24)/b11-10+
InChIKeyLAHBHNBVMAXTMG-ZHACJKMWSA-N
XLogP3.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide
CID 107020657
N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
N-[(3,4-difluorophenyl)methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 127031794
3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 79379527
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913980
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-propan-2-ylbenzamide
CID 46989736
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200
4-N-benzyl-1-N-methyl-1-N-phenyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109048603
N-benzyl-2-fluoro-5-methyl-N-propan-2-ylbenzamide
CID 62509539

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid (CID 113227314) is (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is CC(C)N(Cc1ccccc1)C(=O)c1ccc(/C=C/C(=O)O)c(F)c1.
What is the InChIKey of (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is LAHBHNBVMAXTMG-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-14(2)22(13-15-6-4-3-5-7-15)20(25)17-9-8-16(18(21)12-17)10-11-19(23)24/h3-12,14H,13H2,1-2H3,(H,23,24)/b11-10+.
What are the key properties of (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 341.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 113227314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).