[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C25H29NO5 — CID 8952215

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)c1C
InChIInChI=1S/C25H29NO5/c1-16-12-23(18(3)26(16)10-11-29-4)24(27)15-31-25(28)17(2)19-6-7-21-14-22(30-5)9-8-20(21)13-19/h6-9,12-14,17H,10-11,15H2,1-5H3/t17-/m0/s1
InChIKeyVVUBBLZSZGYKPY-KRWDZBQOSA-N
MW423.51 g/mol
LogP4.44
Rot. Bonds9

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 8952215) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID8952215
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)c1C
InChIInChI=1S/C25H29NO5/c1-16-12-23(18(3)26(16)10-11-29-4)24(27)15-31-25(28)17(2)19-6-7-21-14-22(30-5)9-8-20(21)13-19/h6-9,12-14,17H,10-11,15H2,1-5H3/t17-/m0/s1
InChIKeyVVUBBLZSZGYKPY-KRWDZBQOSA-N
XLogP4.44
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547
[2-(2-methoxyphenyl)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952080
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306215
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7598945
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952646
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573118
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140490
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501116

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 8952215) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COCCn1c(C)cc(C(=O)COC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is VVUBBLZSZGYKPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16-12-23(18(3)26(16)10-11-29-4)24(27)15-31-25(28)17(2)19-6-7-21-14-22(30-5)9-8-20(21)13-19/h6-9,12-14,17H,10-11,15H2,1-5H3/t17-/m0/s1.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 423.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 8952215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).