2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole

C21H27N — CID 166878828

IUPAC2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole
SMILESC=Cc1cc(-c2c(C)c(C(C)C)c(C)n2C)ccc1/C=C\C
InChIInChI=1S/C21H27N/c1-8-10-18-11-12-19(13-17(18)9-2)21-15(5)20(14(3)4)16(6)22(21)7/h8-14H,2H2,1,3-7H3/b10-8-
InChIKeyBXPFQWXCUGATTI-NTMALXAHSA-N
MW293.45 g/mol
LogP6.11
Rot. Bonds4

About 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole

2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole (PubChem CID 166878828) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole.

Molecular Properties

Compound Name2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole
PubChem CID166878828
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole
SMILESC=Cc1cc(-c2c(C)c(C(C)C)c(C)n2C)ccc1/C=C\C
InChIInChI=1S/C21H27N/c1-8-10-18-11-12-19(13-17(18)9-2)21-15(5)20(14(3)4)16(6)22(21)7/h8-14H,2H2,1,3-7H3/b10-8-
InChIKeyBXPFQWXCUGATTI-NTMALXAHSA-N
XLogP6.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole?
The IUPAC name of 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole (CID 166878828) is 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole.
What is the SMILES notation for 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole?
The canonical SMILES for 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole is C=Cc1cc(-c2c(C)c(C(C)C)c(C)n2C)ccc1/C=C\C.
What is the InChIKey of 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole?
The InChIKey is BXPFQWXCUGATTI-NTMALXAHSA-N. The full InChI is InChI=1S/C21H27N/c1-8-10-18-11-12-19(13-17(18)9-2)21-15(5)20(14(3)4)16(6)22(21)7/h8-14H,2H2,1,3-7H3/b10-8-.
What are the key properties of 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole?
2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole has a molecular weight of 293.45 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethenyl-4-[(Z)-prop-1-enyl]phenyl]-1,3,5-trimethyl-4-propan-2-ylpyrrole is sourced from PubChem (CID 166878828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).