3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid

C31H29ClFNO5 — CID 90737313

IUPAC3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
SMILESCCCOc1ccc(-c2cccc(C(=O)O)c2F)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1
InChIInChI=1S/C31H29ClFNO5/c1-4-15-38-27-12-9-20(23-7-5-8-25(28(23)33)30(36)37)16-21(27)18-31(13-6-14-34-31)29(35)24-11-10-22(17-26(24)32)39-19(2)3/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,36,37)
InChIKeyGYBRLOVNNYKQSD-UHFFFAOYSA-N
MW550.03 g/mol
LogP7.23
Rot. Bonds11

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

3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid (PubChem CID 90737313) has the molecular formula C31H29ClFNO5 and a molecular weight of 550.03 g/mol. Its IUPAC name is 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
PubChem CID90737313
Molecular FormulaC31H29ClFNO5
Molecular Weight550.03 g/mol
Exact Mass549.17
IUPAC Name3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
SMILESCCCOc1ccc(-c2cccc(C(=O)O)c2F)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1
InChIInChI=1S/C31H29ClFNO5/c1-4-15-38-27-12-9-20(23-7-5-8-25(28(23)33)30(36)37)16-21(27)18-31(13-6-14-34-31)29(35)24-11-10-22(17-26(24)32)39-19(2)3/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,36,37)
InChIKeyGYBRLOVNNYKQSD-UHFFFAOYSA-N
XLogP7.23
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
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-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91503704
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
CID 91288069
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
2-fluoro-5-[3-[[2-[2-fluoro-4-(trifluoromethyl)benzoyl]pyrrol-2-yl]methyl]-4-propoxyphenyl]-4-methylbenzoic acid
CID 91489982
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
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-fluoro-3-(5-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 107957496

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid (CID 90737313) is 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid is CCCOc1ccc(-c2cccc(C(=O)O)c2F)cc1CC1(C(=O)c2ccc(OC(C)C)cc2Cl)C=CC=N1.
What is the InChIKey of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The InChIKey is GYBRLOVNNYKQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFNO5/c1-4-15-38-27-12-9-20(23-7-5-8-25(28(23)33)30(36)37)16-21(27)18-31(13-6-14-34-31)29(35)24-11-10-22(17-26(24)32)39-19(2)3/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,36,37).
What are the key properties of 3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid has a molecular weight of 550.03 g/mol, XLogP of 7.23, 11 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-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 90737313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).