methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate

C25H25NO4 — CID 90909020

IUPACmethyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=CCCn2cccc2C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H25NO4/c1-29-22-13-11-21(12-14-22)25(28)23-10-6-16-26(23)15-4-3-7-19-8-5-9-20(17-19)18-24(27)30-2/h3,5-14,16-17H,4,15,18H2,1-2H3
InChIKeyOZZUJXXLBQMMRJ-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.55
Rot. Bonds9

About methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate

methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate (PubChem CID 90909020) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
PubChem CID90909020
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namemethyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=CCCn2cccc2C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H25NO4/c1-29-22-13-11-21(12-14-22)25(28)23-10-6-16-26(23)15-4-3-7-19-8-5-9-20(17-19)18-24(27)30-2/h3,5-14,16-17H,4,15,18H2,1-2H3
InChIKeyOZZUJXXLBQMMRJ-UHFFFAOYSA-N
XLogP4.55
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
CID 170477090
methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
CID 170496282
tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 58863622
[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone
CID 19914076
methyl 2-[3-(3-aminoprop-1-enyl)phenyl]acetate
CID 169464038
5-[3-[(E)-4-[2-(3-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 11656525
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
(4-methoxyphenyl)-[1-[(Z)-4-phenylbut-3-enyl]indol-3-yl]methanone
CID 122219338
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate (CID 90909020) is methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate is COC(=O)Cc1cccc(C=CCCn2cccc2C(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?
The InChIKey is OZZUJXXLBQMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-29-22-13-11-21(12-14-22)25(28)23-10-6-16-26(23)15-4-3-7-19-8-5-9-20(17-19)18-24(27)30-2/h3,5-14,16-17H,4,15,18H2,1-2H3.
What are the key properties of methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?
methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate has a molecular weight of 403.48 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate is sourced from PubChem (CID 90909020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).