4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid

C21H21F2NO3 — CID 175283842

IUPAC4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
SMILESCCCCCc1ccc(C=CC(=O)Nc2cc(F)c(F)cc2C(=O)O)cc1
InChIInChI=1S/C21H21F2NO3/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-20(25)24-19-13-18(23)17(22)12-16(19)21(26)27/h6-13H,2-5H2,1H3,(H,24,25)(H,26,27)
InChIKeyPVRLENDPJNLQHA-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.05
Rot. Bonds8

About 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid

4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 175283842) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
PubChem CID175283842
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
SMILESCCCCCc1ccc(C=CC(=O)Nc2cc(F)c(F)cc2C(=O)O)cc1
InChIInChI=1S/C21H21F2NO3/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-20(25)24-19-13-18(23)17(22)12-16(19)21(26)27/h6-13H,2-5H2,1H3,(H,24,25)(H,26,27)
InChIKeyPVRLENDPJNLQHA-UHFFFAOYSA-N
XLogP5.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.05
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

3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
2-fluoro-4-nonylbenzoic acid
CID 57292315
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
(E)-N-(2-bromo-4-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 53267822
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid (CID 175283842) is 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid is CCCCCc1ccc(C=CC(=O)Nc2cc(F)c(F)cc2C(=O)O)cc1.
What is the InChIKey of 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is PVRLENDPJNLQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-20(25)24-19-13-18(23)17(22)12-16(19)21(26)27/h6-13H,2-5H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid?
4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 373.40 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 175283842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).