2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid

C21H15ClFNO3 — CID 146177792

IUPAC2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid
SMILESC/C(=C\c1ccc2ccccc2c1Cl)C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C21H15ClFNO3/c1-12(10-14-7-6-13-4-2-3-5-16(13)19(14)22)20(25)24-18-9-8-15(23)11-17(18)21(26)27/h2-11H,1H3,(H,24,25)(H,26,27)/b12-10+
InChIKeyGJZZDJSPAKQASB-ZRDIBKRKSA-N
MW383.81 g/mol
LogP5.37
Rot. Bonds4

About 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid

2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid (PubChem CID 146177792) has the molecular formula C21H15ClFNO3 and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid
PubChem CID146177792
Molecular FormulaC21H15ClFNO3
Molecular Weight383.81 g/mol
Exact Mass383.07
IUPAC Name2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid
SMILESC/C(=C\c1ccc2ccccc2c1Cl)C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C21H15ClFNO3/c1-12(10-14-7-6-13-4-2-3-5-16(13)19(14)22)20(25)24-18-9-8-15(23)11-17(18)21(26)27/h2-11H,1H3,(H,24,25)(H,26,27)/b12-10+
InChIKeyGJZZDJSPAKQASB-ZRDIBKRKSA-N
XLogP5.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid (CID 146177792) is 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid is C/C(=C\c1ccc2ccccc2c1Cl)C(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid?
The InChIKey is GJZZDJSPAKQASB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H15ClFNO3/c1-12(10-14-7-6-13-4-2-3-5-16(13)19(14)22)20(25)24-18-9-8-15(23)11-17(18)21(26)27/h2-11H,1H3,(H,24,25)(H,26,27)/b12-10+.
What are the key properties of 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid?
2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid has a molecular weight of 383.81 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1-chloronaphthalen-2-yl)-2-methylprop-2-enoyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 146177792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).