3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole

C54H65N3O — CID 157457618

IUPAC3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole
SMILESCCCc1cc(CCC)cc(CCc2cccc(C(c3ccc[nH]3)c3ccc[nH]3)c2)c1.CCCc1cc(CCC)cc(CCc2cccc(C=O)c2)c1.c1cc[nH]c1
InChIInChI=1S/C29H34N2.C21H26O.C4H5N/c1-3-8-23-18-24(9-4-2)20-25(19-23)15-14-22-10-5-11-26(21-22)29(27-12-6-16-30-27)28-13-7-17-31-28;1-3-6-18-13-19(7-4-2)15-20(14-18)11-10-17-8-5-9-21(12-17)16-22;1-2-4-5-3-1/h5-7,10-13,16-21,29-31H,3-4,8-9,14-15H2,1-2H3;5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3;1-5H
InChIKeyBTNWWBRBEFBDOG-UHFFFAOYSA-N
MW772.13 g/mol
LogP13.42
Rot. Bonds18

About 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole

3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole (PubChem CID 157457618) has the molecular formula C54H65N3O and a molecular weight of 772.13 g/mol. Its IUPAC name is 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole.

Molecular Properties

Compound Name3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole
PubChem CID157457618
Molecular FormulaC54H65N3O
Molecular Weight772.13 g/mol
Exact Mass771.51
IUPAC Name3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole
SMILESCCCc1cc(CCC)cc(CCc2cccc(C(c3ccc[nH]3)c3ccc[nH]3)c2)c1.CCCc1cc(CCC)cc(CCc2cccc(C=O)c2)c1.c1cc[nH]c1
InChIInChI=1S/C29H34N2.C21H26O.C4H5N/c1-3-8-23-18-24(9-4-2)20-25(19-23)15-14-22-10-5-11-26(21-22)29(27-12-6-16-30-27)28-13-7-17-31-28;1-3-6-18-13-19(7-4-2)15-20(14-18)11-10-17-8-5-9-21(12-17)16-22;1-2-4-5-3-1/h5-7,10-13,16-21,29-31H,3-4,8-9,14-15H2,1-2H3;5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3;1-5H
InChIKeyBTNWWBRBEFBDOG-UHFFFAOYSA-N
XLogP13.42
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.13
LogP ≤ 513.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole?
The IUPAC name of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole (CID 157457618) is 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole.
What is the SMILES notation for 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole?
The canonical SMILES for 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole is CCCc1cc(CCC)cc(CCc2cccc(C(c3ccc[nH]3)c3ccc[nH]3)c2)c1.CCCc1cc(CCC)cc(CCc2cccc(C=O)c2)c1.c1cc[nH]c1.
What is the InChIKey of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole?
The InChIKey is BTNWWBRBEFBDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2.C21H26O.C4H5N/c1-3-8-23-18-24(9-4-2)20-25(19-23)15-14-22-10-5-11-26(21-22)29(27-12-6-16-30-27)28-13-7-17-31-28;1-3-6-18-13-19(7-4-2)15-20(14-18)11-10-17-8-5-9-21(12-17)16-22;1-2-4-5-3-1/h5-7,10-13,16-21,29-31H,3-4,8-9,14-15H2,1-2H3;5,8-9,12-16H,3-4,6-7,10-11H2,1-2H3;1-5H.
What are the key properties of 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole?
3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole has a molecular weight of 772.13 g/mol, XLogP of 13.42, 18 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;2-[[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole;1H-pyrrole is sourced from PubChem (CID 157457618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).