[4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate

C23H34Cl2N2O4 — CID 18639889

IUPAC[4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIInChI=1S/C23H34Cl2N2O4/c1-5-8-10-15(6-2)23(29)31-21-18(25)13-17(24)20(30-4)19(21)22(28)26-14-16-11-9-12-27(16)7-3/h13,15-16H,5-12,14H2,1-4H3,(H,26,28)/t15?,16-/m0/s1
InChIKeyNZHZWQNIKOUGLG-LYKKTTPLSA-N
MW473.44 g/mol
LogP5.34
Rot. Bonds11

About [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate

[4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate (PubChem CID 18639889) has the molecular formula C23H34Cl2N2O4 and a molecular weight of 473.44 g/mol. Its IUPAC name is [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate
PubChem CID18639889
Molecular FormulaC23H34Cl2N2O4
Molecular Weight473.44 g/mol
Exact Mass472.19
IUPAC Name[4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIInChI=1S/C23H34Cl2N2O4/c1-5-8-10-15(6-2)23(29)31-21-18(25)13-17(24)20(30-4)19(21)22(28)26-14-16-11-9-12-27(16)7-3/h13,15-16H,5-12,14H2,1-4H3,(H,26,28)/t15?,16-/m0/s1
InChIKeyNZHZWQNIKOUGLG-LYKKTTPLSA-N
XLogP5.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate?
The IUPAC name of [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate (CID 18639889) is [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate.
What is the SMILES notation for [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate?
The canonical SMILES for [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]1CCCN1CC.
What is the InChIKey of [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate?
The InChIKey is NZHZWQNIKOUGLG-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H34Cl2N2O4/c1-5-8-10-15(6-2)23(29)31-21-18(25)13-17(24)20(30-4)19(21)22(28)26-14-16-11-9-12-27(16)7-3/h13,15-16H,5-12,14H2,1-4H3,(H,26,28)/t15?,16-/m0/s1.
What are the key properties of [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate?
[4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate has a molecular weight of 473.44 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-dichloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methoxyphenyl] 2-ethylhexanoate is sourced from PubChem (CID 18639889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).