3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one

C35H36O4 — CID 162258184

IUPAC3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCc2ccccc2C)c(C)c1.Cc1ccccc1COc1ccc(C=O)cc1C
InChIInChI=1S/C19H20O2.C16H16O2/c1-14-6-4-5-7-18(14)13-21-19-11-10-17(12-15(19)2)9-8-16(3)20;1-12-5-3-4-6-15(12)11-18-16-8-7-14(10-17)9-13(16)2/h4-12H,13H2,1-3H3;3-10H,11H2,1-2H3/b9-8+;
InChIKeyZYWJWKXDUGEWKH-HRNDJLQDSA-N
MW520.67 g/mol
LogP8.18
Rot. Bonds9

About 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one

3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one (PubChem CID 162258184) has the molecular formula C35H36O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
PubChem CID162258184
Molecular FormulaC35H36O4
Molecular Weight520.67 g/mol
Exact Mass520.26
IUPAC Name3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCc2ccccc2C)c(C)c1.Cc1ccccc1COc1ccc(C=O)cc1C
InChIInChI=1S/C19H20O2.C16H16O2/c1-14-6-4-5-7-18(14)13-21-19-11-10-17(12-15(19)2)9-8-16(3)20;1-12-5-3-4-6-15(12)11-18-16-8-7-14(10-17)9-13(16)2/h4-12H,13H2,1-3H3;3-10H,11H2,1-2H3/b9-8+;
InChIKeyZYWJWKXDUGEWKH-HRNDJLQDSA-N
XLogP8.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-4-[2-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 82184699
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 68674216
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 19176949
3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
CID 142284094
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19176977
N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3610452
3-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 54794840

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The IUPAC name of 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one (CID 162258184) is 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one.
What is the SMILES notation for 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The canonical SMILES for 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(OCc2ccccc2C)c(C)c1.Cc1ccccc1COc1ccc(C=O)cc1C.
What is the InChIKey of 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
The InChIKey is ZYWJWKXDUGEWKH-HRNDJLQDSA-N. The full InChI is InChI=1S/C19H20O2.C16H16O2/c1-14-6-4-5-7-18(14)13-21-19-11-10-17(12-15(19)2)9-8-16(3)20;1-12-5-3-4-6-15(12)11-18-16-8-7-14(10-17)9-13(16)2/h4-12H,13H2,1-3H3;3-10H,11H2,1-2H3/b9-8+;.
What are the key properties of 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one?
3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one has a molecular weight of 520.67 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylphenyl)methoxy]benzaldehyde;(E)-4-[3-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 162258184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).