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

C27H29NO4 — CID 23116962

IUPACmethyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCOC(=O)C(C)(C)OCc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H29NO4/c1-20-12-14-23(15-13-20)25(29)24-11-7-17-28(24)16-6-10-21-8-5-9-22(18-21)19-32-27(2,3)26(30)31-4/h5-15,17-18H,16,19H2,1-4H3/b10-6+
InChIKeyCMFUWCOROAHBCX-UXBLZVDNSA-N
MW431.53 g/mol
LogP5.21
Rot. Bonds9

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

methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (PubChem CID 23116962) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
PubChem CID23116962
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namemethyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCOC(=O)C(C)(C)OCc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H29NO4/c1-20-12-14-23(15-13-20)25(29)24-11-7-17-28(24)16-6-10-21-8-5-9-22(18-21)19-32-27(2,3)26(30)31-4/h5-15,17-18H,16,19H2,1-4H3/b10-6+
InChIKeyCMFUWCOROAHBCX-UXBLZVDNSA-N
XLogP5.21
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The IUPAC name of methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (CID 23116962) is methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is COC(=O)C(C)(C)OCc1cccc(/C=C/Cn2cccc2C(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The InChIKey is CMFUWCOROAHBCX-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H29NO4/c1-20-12-14-23(15-13-20)25(29)24-11-7-17-28(24)16-6-10-21-8-5-9-22(18-21)19-32-27(2,3)26(30)31-4/h5-15,17-18H,16,19H2,1-4H3/b10-6+.
What are the key properties of methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate has a molecular weight of 431.53 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is sourced from PubChem (CID 23116962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).