2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid

C16H17FO4 — CID 77463853

IUPAC2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid
SMILESC=CCC(C=CC(Cc1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H17FO4/c1-2-3-12(15(18)19)6-7-13(16(20)21)10-11-4-8-14(17)9-5-11/h2,4-9,12-13H,1,3,10H2,(H,18,19)(H,20,21)
InChIKeyAPDWNTBFRAQSEL-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.90
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid

2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid (PubChem CID 77463853) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid
PubChem CID77463853
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Name2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid
SMILESC=CCC(C=CC(Cc1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H17FO4/c1-2-3-12(15(18)19)6-7-13(16(20)21)10-11-4-8-14(17)9-5-11/h2,4-9,12-13H,1,3,10H2,(H,18,19)(H,20,21)
InChIKeyAPDWNTBFRAQSEL-UHFFFAOYSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960
2-[(4-fluorophenyl)methyl]hept-6-enoic acid
CID 79418629
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
3-amino-1-(4-fluorophenyl)hex-5-en-2-one
CID 116606869
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
prop-2-enyl 2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
CID 174107784
(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid
CID 146517373
3-[(4-fluorophenyl)methyl]hexa-4,5-dien-2-one
CID 174873466
(Z)-2-benzylpent-3-enoic acid
CID 67132273

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid (CID 77463853) is 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid is C=CCC(C=CC(Cc1ccc(F)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid?
The InChIKey is APDWNTBFRAQSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4/c1-2-3-12(15(18)19)6-7-13(16(20)21)10-11-4-8-14(17)9-5-11/h2,4-9,12-13H,1,3,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid?
2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid has a molecular weight of 292.31 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid is sourced from PubChem (CID 77463853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).