benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate

C25H25N3O3 — CID 155812122

IUPACbenzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C\c1[nH]c(C)c(CC(=O)OCc2ccccc2)c1C
InChIInChI=1S/C25H25N3O3/c1-16-19(12-25(29)31-15-18-8-5-4-6-9-18)17(2)27-21(16)13-23-24(30-3)14-22(28-23)20-10-7-11-26-20/h4-11,13-14,26-27H,12,15H2,1-3H3/b23-13-
InChIKeyVKXOOLULFNYFNL-QRVIBDJDSA-N
MW415.49 g/mol
LogP4.62
Rot. Bonds7

About benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate

benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate (PubChem CID 155812122) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
PubChem CID155812122
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namebenzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
SMILESCOC1=CC(c2ccc[nH]2)=N/C1=C\c1[nH]c(C)c(CC(=O)OCc2ccccc2)c1C
InChIInChI=1S/C25H25N3O3/c1-16-19(12-25(29)31-15-18-8-5-4-6-9-18)17(2)27-21(16)13-23-24(30-3)14-22(28-23)20-10-7-11-26-20/h4-11,13-14,26-27H,12,15H2,1-3H3/b23-13-
InChIKeyVKXOOLULFNYFNL-QRVIBDJDSA-N
XLogP4.62
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
The IUPAC name of benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate (CID 155812122) is benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate.
What is the SMILES notation for benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
The canonical SMILES for benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate is COC1=CC(c2ccc[nH]2)=N/C1=C\c1[nH]c(C)c(CC(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
The InChIKey is VKXOOLULFNYFNL-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-19(12-25(29)31-15-18-8-5-4-6-9-18)17(2)27-21(16)13-23-24(30-3)14-22(28-23)20-10-7-11-26-20/h4-11,13-14,26-27H,12,15H2,1-3H3/b23-13-.
What are the key properties of benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate has a molecular weight of 415.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate is sourced from PubChem (CID 155812122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).