5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one

C18H14ClNO3 — CID 50943768

IUPAC5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O
InChIInChI=1S/C18H14ClNO3/c1-12-9-13(19)4-7-17(12)23-18-11-22-15(10-16(18)21)6-5-14-3-2-8-20-14/h2-11,20H,1H3/b6-5+
InChIKeyNKMLGVMFTQCUEI-AATRIKPKSA-N
MW327.77 g/mol
LogP4.89
Rot. Bonds4

About 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one (PubChem CID 50943768) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one
PubChem CID50943768
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O
InChIInChI=1S/C18H14ClNO3/c1-12-9-13(19)4-7-17(12)23-18-11-22-15(10-16(18)21)6-5-14-3-2-8-20-14/h2-11,20H,1H3/b6-5+
InChIKeyNKMLGVMFTQCUEI-AATRIKPKSA-N
XLogP4.89
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one?
The IUPAC name of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one (CID 50943768) is 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one.
What is the SMILES notation for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one?
The canonical SMILES for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one is Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O.
What is the InChIKey of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one?
The InChIKey is NKMLGVMFTQCUEI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-12-9-13(19)4-7-17(12)23-18-11-22-15(10-16(18)21)6-5-14-3-2-8-20-14/h2-11,20H,1H3/b6-5+.
What are the key properties of 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one?
5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one has a molecular weight of 327.77 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyran-4-one is sourced from PubChem (CID 50943768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).