3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid

C31H29ClFNO5 — CID 91509901

IUPAC3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
SMILESCCCOc1ccc(C(=O)C2(Cc3cc(-c4cc(F)cc(C(=O)O)c4)ccc3OCCC)C=CC=N2)c(Cl)c1
InChIInChI=1S/C31H29ClFNO5/c1-3-12-38-25-7-8-26(27(32)18-25)29(35)31(10-5-11-34-31)19-23-14-20(6-9-28(23)39-13-4-2)21-15-22(30(36)37)17-24(33)16-21/h5-11,14-18H,3-4,12-13,19H2,1-2H3,(H,36,37)
InChIKeyDVXCEEFQOUYKJD-UHFFFAOYSA-N
MW550.03 g/mol
LogP7.23
Rot. Bonds12

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

3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid (PubChem CID 91509901) has the molecular formula C31H29ClFNO5 and a molecular weight of 550.03 g/mol. Its IUPAC name is 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
PubChem CID91509901
Molecular FormulaC31H29ClFNO5
Molecular Weight550.03 g/mol
Exact Mass549.17
IUPAC Name3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
SMILESCCCOc1ccc(C(=O)C2(Cc3cc(-c4cc(F)cc(C(=O)O)c4)ccc3OCCC)C=CC=N2)c(Cl)c1
InChIInChI=1S/C31H29ClFNO5/c1-3-12-38-25-7-8-26(27(32)18-25)29(35)31(10-5-11-34-31)19-23-14-20(6-9-28(23)39-13-4-2)21-15-22(30(36)37)17-24(33)16-21/h5-11,14-18H,3-4,12-13,19H2,1-2H3,(H,36,37)
InChIKeyDVXCEEFQOUYKJD-UHFFFAOYSA-N
XLogP7.23
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
CID 91288069
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91503704
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032
3-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91321402
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid (CID 91509901) is 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid is CCCOc1ccc(C(=O)C2(Cc3cc(-c4cc(F)cc(C(=O)O)c4)ccc3OCCC)C=CC=N2)c(Cl)c1.
What is the InChIKey of 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The InChIKey is DVXCEEFQOUYKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFNO5/c1-3-12-38-25-7-8-26(27(32)18-25)29(35)31(10-5-11-34-31)19-23-14-20(6-9-28(23)39-13-4-2)21-15-22(30(36)37)17-24(33)16-21/h5-11,14-18H,3-4,12-13,19H2,1-2H3,(H,36,37).
What are the key properties of 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid has a molecular weight of 550.03 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 91509901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).