3-methyl-4-(4-phenoxyphenyl)but-3-enal

C17H16O2 — CID 173397348

IUPAC3-methyl-4-(4-phenoxyphenyl)but-3-enal
SMILESCC(=Cc1ccc(Oc2ccccc2)cc1)CC=O
InChIInChI=1S/C17H16O2/c1-14(11-12-18)13-15-7-9-17(10-8-15)19-16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3
InChIKeyBOHATWGSRBTIMS-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.47
Rot. Bonds5

About 3-methyl-4-(4-phenoxyphenyl)but-3-enal

3-methyl-4-(4-phenoxyphenyl)but-3-enal (PubChem CID 173397348) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methyl-4-(4-phenoxyphenyl)but-3-enal.

Molecular Properties

Compound Name3-methyl-4-(4-phenoxyphenyl)but-3-enal
PubChem CID173397348
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name3-methyl-4-(4-phenoxyphenyl)but-3-enal
SMILESCC(=Cc1ccc(Oc2ccccc2)cc1)CC=O
InChIInChI=1S/C17H16O2/c1-14(11-12-18)13-15-7-9-17(10-8-15)19-16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3
InChIKeyBOHATWGSRBTIMS-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
N-hydroxy-4-[2-methyl-3-(4-phenoxyanilino)prop-1-enyl]benzamide
CID 73016288
ethyl 2-fluoro-3-(4-phenoxyphenyl)prop-2-enoate
CID 625408
[(1Z)-2-methylpenta-1,4-dienyl]benzene
CID 14247244
1-[(E)-but-1-enyl]-4-phenoxybenzene
CID 58787161
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate
CID 170565579
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
CID 54097134
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
ethyl formate;phenoxybenzene
CID 174262860
1,2-dichloro-4-phenoxybenzene;propanal
CID 174651599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-phenoxyphenyl)but-3-enal?
The IUPAC name of 3-methyl-4-(4-phenoxyphenyl)but-3-enal (CID 173397348) is 3-methyl-4-(4-phenoxyphenyl)but-3-enal.
What is the SMILES notation for 3-methyl-4-(4-phenoxyphenyl)but-3-enal?
The canonical SMILES for 3-methyl-4-(4-phenoxyphenyl)but-3-enal is CC(=Cc1ccc(Oc2ccccc2)cc1)CC=O.
What is the InChIKey of 3-methyl-4-(4-phenoxyphenyl)but-3-enal?
The InChIKey is BOHATWGSRBTIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-14(11-12-18)13-15-7-9-17(10-8-15)19-16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3.
What are the key properties of 3-methyl-4-(4-phenoxyphenyl)but-3-enal?
3-methyl-4-(4-phenoxyphenyl)but-3-enal has a molecular weight of 252.31 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenoxyphenyl)but-3-enal is sourced from PubChem (CID 173397348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).