methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

C26H27NO4 — CID 91359460

IUPACmethyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCOC(=O)[C@H](C)OCc1cccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-19-11-13-23(14-12-19)25(28)24-10-6-16-27(24)15-5-9-21-7-4-8-22(17-21)18-31-20(2)26(29)30-3/h4-14,16-17,20H,15,18H2,1-3H3/t20-/m0/s1
InChIKeyCYTLOEJUNXKPNF-FQEVSTJZSA-N
MW417.51 g/mol
LogP4.82
Rot. Bonds9

About methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (PubChem CID 91359460) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
PubChem CID91359460
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCOC(=O)[C@H](C)OCc1cccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-19-11-13-23(14-12-19)25(28)24-10-6-16-27(24)15-5-9-21-7-4-8-22(17-21)18-31-20(2)26(29)30-3/h4-14,16-17,20H,15,18H2,1-3H3/t20-/m0/s1
InChIKeyCYTLOEJUNXKPNF-FQEVSTJZSA-N
XLogP4.82
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The IUPAC name of methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (CID 91359460) is methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is COC(=O)[C@H](C)OCc1cccc(C=CCn2cccc2C(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The InChIKey is CYTLOEJUNXKPNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27NO4/c1-19-11-13-23(14-12-19)25(28)24-10-6-16-27(24)15-5-9-21-7-4-8-22(17-21)18-31-20(2)26(29)30-3/h4-14,16-17,20H,15,18H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate has a molecular weight of 417.51 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is sourced from PubChem (CID 91359460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).