3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid

C28H22Cl2FNO4 — CID 90962168

IUPAC3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
SMILESCCCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2Cl)C=CC=N1
InChIInChI=1S/C28H22Cl2FNO4/c1-2-10-36-25-7-4-17(18-12-19(27(34)35)14-22(31)13-18)11-20(25)16-28(8-3-9-32-28)26(33)23-6-5-21(29)15-24(23)30/h3-9,11-15H,2,10,16H2,1H3,(H,34,35)
InChIKeyHPZHAPSBDOFLMQ-UHFFFAOYSA-N
MW526.39 g/mol
LogP7.09
Rot. Bonds9

About 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid

3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid (PubChem CID 90962168) has the molecular formula C28H22Cl2FNO4 and a molecular weight of 526.39 g/mol. Its IUPAC name is 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
PubChem CID90962168
Molecular FormulaC28H22Cl2FNO4
Molecular Weight526.39 g/mol
Exact Mass525.09
IUPAC Name3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
SMILESCCCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2Cl)C=CC=N1
InChIInChI=1S/C28H22Cl2FNO4/c1-2-10-36-25-7-4-17(18-12-19(27(34)35)14-22(31)13-18)11-20(25)16-28(8-3-9-32-28)26(33)23-6-5-21(29)15-24(23)30/h3-9,11-15H,2,10,16H2,1H3,(H,34,35)
InChIKeyHPZHAPSBDOFLMQ-UHFFFAOYSA-N
XLogP7.09
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.39
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91321402
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91503704
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032
5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
CID 69110744
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53228476

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid (CID 90962168) is 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid is CCCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CC1(C(=O)c2ccc(Cl)cc2Cl)C=CC=N1.
What is the InChIKey of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The InChIKey is HPZHAPSBDOFLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FNO4/c1-2-10-36-25-7-4-17(18-12-19(27(34)35)14-22(31)13-18)11-20(25)16-28(8-3-9-32-28)26(33)23-6-5-21(29)15-24(23)30/h3-9,11-15H,2,10,16H2,1H3,(H,34,35).
What are the key properties of 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid has a molecular weight of 526.39 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 90962168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).