3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal

C19H20O2 — CID 79323761

IUPAC3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
SMILESCC(C)C(C=O)=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H20O2/c1-15(2)18(13-20)12-16-8-10-19(11-9-16)21-14-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3
InChIKeyALSAKDSVTKFYSG-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.50
Rot. Bonds6

About 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal

3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal (PubChem CID 79323761) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal.

Molecular Properties

Compound Name3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
PubChem CID79323761
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
SMILESCC(C)C(C=O)=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H20O2/c1-15(2)18(13-20)12-16-8-10-19(11-9-16)21-14-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3
InChIKeyALSAKDSVTKFYSG-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
CID 54097134
(2Z,3Z)-2,3-bis[(4-phenylmethoxyphenyl)methylidene]butanedial
CID 11248500
2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
CID 79335180
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177588
2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177587
azane;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177562
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal
CID 79334388
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal?
The IUPAC name of 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal (CID 79323761) is 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal.
What is the SMILES notation for 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal?
The canonical SMILES for 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal is CC(C)C(C=O)=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal?
The InChIKey is ALSAKDSVTKFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-15(2)18(13-20)12-16-8-10-19(11-9-16)21-14-17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal?
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal has a molecular weight of 280.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal is sourced from PubChem (CID 79323761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).