2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid

C25H31NO6 — CID 59712327

IUPAC2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H31NO6/c1-4-30-22-11-6-18(15-25(24(28)29)12-5-13-31-25)14-20(22)16-26-23(27)19-7-9-21(10-8-19)32-17(2)3/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVMGCDCVRXWTTDB-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.98
Rot. Bonds10

About 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid

2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 59712327) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID59712327
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H31NO6/c1-4-30-22-11-6-18(15-25(24(28)29)12-5-13-31-25)14-20(22)16-26-23(27)19-7-9-21(10-8-19)32-17(2)3/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVMGCDCVRXWTTDB-UHFFFAOYSA-N
XLogP3.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

2-[[3-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712325
2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712409
2-[[4-ethoxy-3-[[(4-propoxybenzoyl)amino]methyl]phenyl]methyl]-1,3-dioxolane-2-carboxylic acid
CID 59712370
2-[[4-ethoxy-3-[(4-ethoxyphenyl)carbamoyloxymethyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712310
N-[(4-ethoxyphenyl)methyl]-4-propan-2-yloxybenzamide
CID 53282891
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
CID 67957910
3-chloro-4-ethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 100564569
2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712434
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 18274536
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032
2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712431
methyl 2-[[3-(aminomethyl)-4-methoxyphenyl]methyl]oxolane-2-carboxylate
CID 59712509

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid (CID 59712327) is 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid is CCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is VMGCDCVRXWTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-4-30-22-11-6-18(15-25(24(28)29)12-5-13-31-25)14-20(22)16-26-23(27)19-7-9-21(10-8-19)32-17(2)3/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 441.52 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 59712327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).