2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid

C29H32ClNO6 — CID 91064032

IUPAC2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)C2(Cc3cc(CC4(C(=O)O)CCCO4)ccc3OCC)C=CC=N2)c(Cl)c1
InChIInChI=1S/C29H32ClNO6/c1-3-14-36-22-8-9-23(24(30)17-22)26(32)28(11-5-13-31-28)19-21-16-20(7-10-25(21)35-4-2)18-29(27(33)34)12-6-15-37-29/h5,7-11,13,16-17H,3-4,6,12,14-15,18-19H2,1-2H3,(H,33,34)
InChIKeyIWFMEGPFPKPXRQ-UHFFFAOYSA-N
MW526.03 g/mol
LogP5.51
Rot. Bonds12

About 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 91064032) has the molecular formula C29H32ClNO6 and a molecular weight of 526.03 g/mol. Its IUPAC name is 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
PubChem CID91064032
Molecular FormulaC29H32ClNO6
Molecular Weight526.03 g/mol
Exact Mass525.19
IUPAC Name2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)C2(Cc3cc(CC4(C(=O)O)CCCO4)ccc3OCC)C=CC=N2)c(Cl)c1
InChIInChI=1S/C29H32ClNO6/c1-3-14-36-22-8-9-23(24(30)17-22)26(32)28(11-5-13-31-28)19-21-16-20(7-10-25(21)35-4-2)18-29(27(33)34)12-6-15-37-29/h5,7-11,13,16-17H,3-4,6,12,14-15,18-19H2,1-2H3,(H,33,34)
InChIKeyIWFMEGPFPKPXRQ-UHFFFAOYSA-N
XLogP5.51
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712431
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
CID 67957910
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
4-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 91408171
2-[[3-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712325
2-[[4-ethoxy-3-[(4-ethoxyphenyl)carbamoyloxymethyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712310
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712327
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712409
5-[3-[[2-(4-chloro-2-fluorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-methylbenzoic acid
CID 91592165
2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 142214637

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid (CID 91064032) is 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid is CCCOc1ccc(C(=O)C2(Cc3cc(CC4(C(=O)O)CCCO4)ccc3OCC)C=CC=N2)c(Cl)c1.
What is the InChIKey of 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is IWFMEGPFPKPXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO6/c1-3-14-36-22-8-9-23(24(30)17-22)26(32)28(11-5-13-31-28)19-21-16-20(7-10-25(21)35-4-2)18-29(27(33)34)12-6-15-37-29/h5,7-11,13,16-17H,3-4,6,12,14-15,18-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 526.03 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 91064032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).