4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde

C28H38O5 — CID 101039108

IUPAC4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde
SMILESCCCOc1cc(/C=C/c2cc(OCCC)c(C=O)cc2OCCC)c(OCCC)cc1C
InChIInChI=1S/C28H38O5/c1-6-12-30-25-17-22(26(16-21(25)5)31-13-7-2)10-11-23-18-28(33-15-9-4)24(20-29)19-27(23)32-14-8-3/h10-11,16-20H,6-9,12-15H2,1-5H3/b11-10+
InChIKeyGEBKEQUTKAZFRN-ZHACJKMWSA-N
MW454.61 g/mol
LogP7.13
Rot. Bonds15

About 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde

4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde (PubChem CID 101039108) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde
PubChem CID101039108
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde
SMILESCCCOc1cc(/C=C/c2cc(OCCC)c(C=O)cc2OCCC)c(OCCC)cc1C
InChIInChI=1S/C28H38O5/c1-6-12-30-25-17-22(26(16-21(25)5)31-13-7-2)10-11-23-18-28(33-15-9-4)24(20-29)19-27(23)32-14-8-3/h10-11,16-20H,6-9,12-15H2,1-5H3/b11-10+
InChIKeyGEBKEQUTKAZFRN-ZHACJKMWSA-N
XLogP7.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
CID 59245474
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
4-fluoro-2-propoxybenzaldehyde
CID 74889364
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
CID 58038590
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
N-[4-[2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]phenyl]-N-(4-phenylphenyl)-4-prop-1-enylaniline
CID 54368987
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
2-fluoro-4-methoxy-5-propoxybenzaldehyde
CID 22145775
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde?
The IUPAC name of 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde (CID 101039108) is 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde.
What is the SMILES notation for 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde?
The canonical SMILES for 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde is CCCOc1cc(/C=C/c2cc(OCCC)c(C=O)cc2OCCC)c(OCCC)cc1C.
What is the InChIKey of 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde?
The InChIKey is GEBKEQUTKAZFRN-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H38O5/c1-6-12-30-25-17-22(26(16-21(25)5)31-13-7-2)10-11-23-18-28(33-15-9-4)24(20-29)19-27(23)32-14-8-3/h10-11,16-20H,6-9,12-15H2,1-5H3/b11-10+.
What are the key properties of 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde?
4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde has a molecular weight of 454.61 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde is sourced from PubChem (CID 101039108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).