2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid

C22H18Cl2FNO2 — CID 22269880

IUPAC2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2FNO2/c23-19-10-6-15(12-20(19)24)3-1-2-14-4-8-17(9-5-14)26-21-11-7-16(25)13-18(21)22(27)28/h4-13,26H,1-3H2,(H,27,28)
InChIKeyBTSAISODAZLPQP-UHFFFAOYSA-N
MW418.30 g/mol
LogP6.75
Rot. Bonds7

About 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid

2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid (PubChem CID 22269880) has the molecular formula C22H18Cl2FNO2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid
PubChem CID22269880
Molecular FormulaC22H18Cl2FNO2
Molecular Weight418.30 g/mol
Exact Mass417.07
IUPAC Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H18Cl2FNO2/c23-19-10-6-15(12-20(19)24)3-1-2-14-4-8-17(9-5-14)26-21-11-7-16(25)13-18(21)22(27)28/h4-13,26H,1-3H2,(H,27,28)
InChIKeyBTSAISODAZLPQP-UHFFFAOYSA-N
XLogP6.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

PD-118057
CID 9864959
2-(4-Amylcinnamoyl)amino-4-chlorobenzoic acid
CID 6438389
Lobenzarit
CID 3946
2-(4-Chloroanilino)benzoic acid
CID 459316
2-((2,3-Dichlorophenyl)amino)benzoic acid
CID 71194
2-((4-Chlorobenzyl)amino)benzoic acid
CID 3538522
4-Chloro-2-(phenylamino)benzoic acid
CID 615334
2-[(3-Chloranyl-2-phenyl-phenyl)amino]benzoic acid
CID 146019236
2-({3-[(3-Chlorobenzoyl)amino]benzoyl}amino)benzoic acid
CID 1217038
2-((3-Chlorophenyl)amino)benzoic acid
CID 83293
2-[(3,5-Dichlorophenyl)amino]benzoic acid
CID 644279
2-[3-[4-(3-Chlorophenyl)phenyl]propanoylamino]benzoic acid
CID 122181102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid (CID 22269880) is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid?
The InChIKey is BTSAISODAZLPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FNO2/c23-19-10-6-15(12-20(19)24)3-1-2-14-4-8-17(9-5-14)26-21-11-7-16(25)13-18(21)22(27)28/h4-13,26H,1-3H2,(H,27,28).
What are the key properties of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid?
2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid has a molecular weight of 418.30 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]-5-fluorobenzoic acid is sourced from PubChem (CID 22269880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).