[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate

C25H30ClNO7 — CID 67957910

IUPAC[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
SMILESCCCOc1ccc(C(=O)NCc2cc(CC3(OC(=O)O)CCCO3)ccc2OCC)c(Cl)c1
InChIInChI=1S/C25H30ClNO7/c1-3-11-32-19-7-8-20(21(26)14-19)23(28)27-16-18-13-17(6-9-22(18)31-4-2)15-25(34-24(29)30)10-5-12-33-25/h6-9,13-14H,3-5,10-12,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyHRVDWNOJVAGEST-UHFFFAOYSA-N
MW491.97 g/mol
LogP5.20
Rot. Bonds11

About [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate

[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate (PubChem CID 67957910) has the molecular formula C25H30ClNO7 and a molecular weight of 491.97 g/mol. Its IUPAC name is [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
PubChem CID67957910
Molecular FormulaC25H30ClNO7
Molecular Weight491.97 g/mol
Exact Mass491.17
IUPAC Name[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
SMILESCCCOc1ccc(C(=O)NCc2cc(CC3(OC(=O)O)CCCO3)ccc2OCC)c(Cl)c1
InChIInChI=1S/C25H30ClNO7/c1-3-11-32-19-7-8-20(21(26)14-19)23(28)27-16-18-13-17(6-9-22(18)31-4-2)15-25(34-24(29)30)10-5-12-33-25/h6-9,13-14H,3-5,10-12,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyHRVDWNOJVAGEST-UHFFFAOYSA-N
XLogP5.20
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate 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-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712325
2-[[4-ethoxy-3-[[(4-propoxybenzoyl)amino]methyl]phenyl]methyl]-1,3-dioxolane-2-carboxylic acid
CID 59712370
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032
5-[[3-[[(2-chloro-4-ethoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
CID 59712399
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898
2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712327
2-[[4-ethoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712409
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
CID 59712312
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate?
The IUPAC name of [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate (CID 67957910) is [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate.
What is the SMILES notation for [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate?
The canonical SMILES for [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate is CCCOc1ccc(C(=O)NCc2cc(CC3(OC(=O)O)CCCO3)ccc2OCC)c(Cl)c1.
What is the InChIKey of [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate?
The InChIKey is HRVDWNOJVAGEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO7/c1-3-11-32-19-7-8-20(21(26)14-19)23(28)27-16-18-13-17(6-9-22(18)31-4-2)15-25(34-24(29)30)10-5-12-33-25/h6-9,13-14H,3-5,10-12,15-16H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate?
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate has a molecular weight of 491.97 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate is sourced from PubChem (CID 67957910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).