7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid

C16H20FNO3 — CID 43240080

IUPAC7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H20FNO3/c17-14-8-5-4-7-13(14)10-11-15(19)18-12-6-2-1-3-9-16(20)21/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,18,19)(H,20,21)/b11-10+
InChIKeyIHPMDAXSSLTNFC-ZHACJKMWSA-N
MW293.34 g/mol
LogP2.99
Rot. Bonds9

About 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid

7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid (PubChem CID 43240080) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
PubChem CID43240080
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H20FNO3/c17-14-8-5-4-7-13(14)10-11-15(19)18-12-6-2-1-3-9-16(20)21/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,18,19)(H,20,21)/b11-10+
InChIKeyIHPMDAXSSLTNFC-ZHACJKMWSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]octanamide
CID 89351391
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
(E)-N-(3-cyclohexyloxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 134030048
tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921699
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 53264049

Frequently Asked Questions

What is the IUPAC name of 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid?
The IUPAC name of 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid (CID 43240080) is 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)/C=C/c1ccccc1F.
What is the InChIKey of 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid?
The InChIKey is IHPMDAXSSLTNFC-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-14-8-5-4-7-13(14)10-11-15(19)18-12-6-2-1-3-9-16(20)21/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,18,19)(H,20,21)/b11-10+.
What are the key properties of 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid?
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid is sourced from PubChem (CID 43240080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).