3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole

C30H27NO — CID 145494199

IUPAC3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole
SMILESC#Cc1cn(-c2ccc(C(=C)C)cc2)cc1-c1cccc(OCc2cccc(CC)c2)c1
InChIInChI=1S/C30H27NO/c1-5-23-9-7-10-24(17-23)21-32-29-12-8-11-27(18-29)30-20-31(19-25(30)6-2)28-15-13-26(14-16-28)22(3)4/h2,7-20H,3,5,21H2,1,4H3
InChIKeyIEIBWYYGDCSHOR-UHFFFAOYSA-N
MW417.55 g/mol
LogP7.30
Rot. Bonds7

About 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole

3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole (PubChem CID 145494199) has the molecular formula C30H27NO and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole.

Molecular Properties

Compound Name3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole
PubChem CID145494199
Molecular FormulaC30H27NO
Molecular Weight417.55 g/mol
Exact Mass417.21
IUPAC Name3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole
SMILESC#Cc1cn(-c2ccc(C(=C)C)cc2)cc1-c1cccc(OCc2cccc(CC)c2)c1
InChIInChI=1S/C30H27NO/c1-5-23-9-7-10-24(17-23)21-32-29-12-8-11-27(18-29)30-20-31(19-25(30)6-2)28-15-13-26(14-16-28)22(3)4/h2,7-20H,3,5,21H2,1,4H3
InChIKeyIEIBWYYGDCSHOR-UHFFFAOYSA-N
XLogP7.30
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852
[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium
CID 145494132
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid
CID 145494168
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]methanol
CID 122435033
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene
CID 167311917
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
1-ethyl-3-[(4-propan-2-ylphenyl)methoxy]benzene
CID 60644477
2-(3-ethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411800

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole?
The IUPAC name of 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole (CID 145494199) is 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole.
What is the SMILES notation for 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole?
The canonical SMILES for 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole is C#Cc1cn(-c2ccc(C(=C)C)cc2)cc1-c1cccc(OCc2cccc(CC)c2)c1.
What is the InChIKey of 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole?
The InChIKey is IEIBWYYGDCSHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO/c1-5-23-9-7-10-24(17-23)21-32-29-12-8-11-27(18-29)30-20-31(19-25(30)6-2)28-15-13-26(14-16-28)22(3)4/h2,7-20H,3,5,21H2,1,4H3.
What are the key properties of 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole?
3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole has a molecular weight of 417.55 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole is sourced from PubChem (CID 145494199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).