methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate

C20H20O4 — CID 8829761

IUPACmethyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H20O4/c1-14(2)24-18-11-9-16(10-12-18)19(21)13-6-15-4-7-17(8-5-15)20(22)23-3/h4-14H,1-3H3/b13-6+
InChIKeyNGPUKYFIXDGCKQ-AWNIVKPZSA-N
MW324.38 g/mol
LogP4.16
Rot. Bonds6

About methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate (PubChem CID 8829761) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
PubChem CID8829761
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namemethyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H20O4/c1-14(2)24-18-11-9-16(10-12-18)19(21)13-6-15-4-7-17(8-5-15)20(22)23-3/h4-14H,1-3H3/b13-6+
InChIKeyNGPUKYFIXDGCKQ-AWNIVKPZSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 52771941
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
(2R)-2-[4-[(Z)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]propanoic acid
CID 92932031
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate (CID 8829761) is methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate?
The InChIKey is NGPUKYFIXDGCKQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H20O4/c1-14(2)24-18-11-9-16(10-12-18)19(21)13-6-15-4-7-17(8-5-15)20(22)23-3/h4-14H,1-3H3/b13-6+.
What are the key properties of methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate has a molecular weight of 324.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate is sourced from PubChem (CID 8829761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).