ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole

C23H33N — CID 145258753

IUPACethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole
SMILESC=C.C=C/C(=C\C)c1ccc(C)c(-c2cc(C(C)C)c[nH]2)c1.CC
InChIInChI=1S/C19H23N.C2H6.C2H4/c1-6-15(7-2)16-9-8-14(5)18(10-16)19-11-17(12-20-19)13(3)4;2*1-2/h6-13,20H,1H2,2-5H3;1-2H3;1-2H2/b15-7+;;
InChIKeyBOPZJYHWHOUSSZ-YVCISUPJSA-N
MW323.52 g/mol
LogP7.53
Rot. Bonds4

About ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole

ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole (PubChem CID 145258753) has the molecular formula C23H33N and a molecular weight of 323.52 g/mol. Its IUPAC name is ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole.

Molecular Properties

Compound Nameethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole
PubChem CID145258753
Molecular FormulaC23H33N
Molecular Weight323.52 g/mol
Exact Mass323.26
IUPAC Nameethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole
SMILESC=C.C=C/C(=C\C)c1ccc(C)c(-c2cc(C(C)C)c[nH]2)c1.CC
InChIInChI=1S/C19H23N.C2H6.C2H4/c1-6-15(7-2)16-9-8-14(5)18(10-16)19-11-17(12-20-19)13(3)4;2*1-2/h6-13,20H,1H2,2-5H3;1-2H3;1-2H2/b15-7+;;
InChIKeyBOPZJYHWHOUSSZ-YVCISUPJSA-N
XLogP7.53
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine
CID 145262211
ethane;2-methyl-4-propan-2-yl-1H-pyrrole;molecular hydrogen
CID 177161315
6-[2-fluoro-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-3-methyl-1,2-dihydropyridine
CID 144876771
4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate
CID 144837495
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
ethane;2-(2-ethenylphenyl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-methylbenzene
CID 142343113
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
4-ethyloctane;1-methyl-4-[(3E)-penta-1,3-dien-3-yl]-2-propylbenzene
CID 144921348
ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine
CID 144600244
1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 144757016

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole?
The IUPAC name of ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole (CID 145258753) is ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole.
What is the SMILES notation for ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole?
The canonical SMILES for ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole is C=C.C=C/C(=C\C)c1ccc(C)c(-c2cc(C(C)C)c[nH]2)c1.CC.
What is the InChIKey of ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole?
The InChIKey is BOPZJYHWHOUSSZ-YVCISUPJSA-N. The full InChI is InChI=1S/C19H23N.C2H6.C2H4/c1-6-15(7-2)16-9-8-14(5)18(10-16)19-11-17(12-20-19)13(3)4;2*1-2/h6-13,20H,1H2,2-5H3;1-2H3;1-2H2/b15-7+;;.
What are the key properties of ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole?
ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole has a molecular weight of 323.52 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-propan-2-yl-1H-pyrrole is sourced from PubChem (CID 145258753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).