ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate

C28H31NO4 — CID 23116985

IUPACethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate
SMILESCCOC(=O)C(CC)OCc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C28H31NO4/c1-4-26(28(31)32-5-2)33-20-23-10-6-9-22(19-23)11-7-17-29-18-8-12-25(29)27(30)24-15-13-21(3)14-16-24/h6-16,18-19,26H,4-5,17,20H2,1-3H3/b11-7+
InChIKeyBGQASOREZSYRSZ-YRNVUSSQSA-N
MW445.56 g/mol
LogP5.60
Rot. Bonds11

About ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate

ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate (PubChem CID 23116985) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate
PubChem CID23116985
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nameethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate
SMILESCCOC(=O)C(CC)OCc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C28H31NO4/c1-4-26(28(31)32-5-2)33-20-23-10-6-9-22(19-23)11-7-17-29-18-8-12-25(29)27(30)24-15-13-21(3)14-16-24/h6-16,18-19,26H,4-5,17,20H2,1-3H3/b11-7+
InChIKeyBGQASOREZSYRSZ-YRNVUSSQSA-N
XLogP5.60
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate?
The IUPAC name of ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate (CID 23116985) is ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate.
What is the SMILES notation for ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate?
The canonical SMILES for ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate is CCOC(=O)C(CC)OCc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate?
The InChIKey is BGQASOREZSYRSZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H31NO4/c1-4-26(28(31)32-5-2)33-20-23-10-6-9-22(19-23)11-7-17-29-18-8-12-25(29)27(30)24-15-13-21(3)14-16-24/h6-16,18-19,26H,4-5,17,20H2,1-3H3/b11-7+.
What are the key properties of ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate?
ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate has a molecular weight of 445.56 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]butanoate is sourced from PubChem (CID 23116985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).