(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid

C14H16FNO3 — CID 39364476

IUPAC(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid
SMILESCCCN(Cc1ccc(F)cc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16FNO3/c1-2-9-16(13(17)7-8-14(18)19)10-11-3-5-12(15)6-4-11/h3-8H,2,9-10H2,1H3,(H,18,19)/b8-7+
InChIKeyPFRWEJRPDSXCNO-BQYQJAHWSA-N
MW265.28 g/mol
LogP2.21
Rot. Bonds6

About (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid (PubChem CID 39364476) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid
PubChem CID39364476
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid
SMILESCCCN(Cc1ccc(F)cc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16FNO3/c1-2-9-16(13(17)7-8-14(18)19)10-11-3-5-12(15)6-4-11/h3-8H,2,9-10H2,1H3,(H,18,19)/b8-7+
InChIKeyPFRWEJRPDSXCNO-BQYQJAHWSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.21
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

4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54874794
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
N-[(4-cyanophenyl)methyl]-N-propylbut-2-enamide
CID 112725777
(4-hydroxyphenyl)methyl-propylcarbamic acid
CID 69013096
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 5233887
N-benzyl-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 134028397
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
N'-cyclopropyl-N'-[(4-fluorophenyl)methyl]-N,N-dipropylpentanediamide
CID 56538526
4-(4-fluorophenyl)-N,N-dipropylbutanamide
CID 110297678
(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid
CID 2393249
N-ethyl-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 91015016

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid (CID 39364476) is (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid is CCCN(Cc1ccc(F)cc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid?
The InChIKey is PFRWEJRPDSXCNO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-9-16(13(17)7-8-14(18)19)10-11-3-5-12(15)6-4-11/h3-8H,2,9-10H2,1H3,(H,18,19)/b8-7+.
What are the key properties of (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39364476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).