(E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal

C22H21NO4 — CID 21224490

IUPAC(E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1OC(C)c1nc(-c2ccccc2)oc1C
InChIInChI=1S/C22H21NO4/c1-15(21-16(2)27-22(23-21)18-9-5-4-6-10-18)26-19-12-11-17(8-7-13-24)14-20(19)25-3/h4-15H,1-3H3/b8-7+
InChIKeyYDYLBZJKGKXBPE-BQYQJAHWSA-N
MW363.41 g/mol
LogP5.01
Rot. Bonds7

About (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal

(E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal (PubChem CID 21224490) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal
PubChem CID21224490
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1OC(C)c1nc(-c2ccccc2)oc1C
InChIInChI=1S/C22H21NO4/c1-15(21-16(2)27-22(23-21)18-9-5-4-6-10-18)26-19-12-11-17(8-7-13-24)14-20(19)25-3/h4-15H,1-3H3/b8-7+
InChIKeyYDYLBZJKGKXBPE-BQYQJAHWSA-N
XLogP5.01
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl acetate
CID 138963409
(E)-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
CID 10980111
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7604148
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
(E)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]phenyl]prop-2-enal
CID 19965609
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16580996
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746
(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2283373
3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal (CID 21224490) is (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal is COc1cc(/C=C/C=O)ccc1OC(C)c1nc(-c2ccccc2)oc1C.
What is the InChIKey of (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal?
The InChIKey is YDYLBZJKGKXBPE-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15(21-16(2)27-22(23-21)18-9-5-4-6-10-18)26-19-12-11-17(8-7-13-24)14-20(19)25-3/h4-15H,1-3H3/b8-7+.
What are the key properties of (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal?
(E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal has a molecular weight of 363.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enal is sourced from PubChem (CID 21224490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).