benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate

C19H18O4 — CID 57431985

IUPACbenzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C19H18O4/c1-14-12-17(9-8-16(14)10-11-18(20)22-2)19(21)23-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+
InChIKeyXIMCEEJARCRRDO-ZHACJKMWSA-N
MW310.35 g/mol
LogP3.54
Rot. Bonds5

About benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate

benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate (PubChem CID 57431985) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namebenzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
PubChem CID57431985
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namebenzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C19H18O4/c1-14-12-17(9-8-16(14)10-11-18(20)22-2)19(21)23-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+
InChIKeyXIMCEEJARCRRDO-ZHACJKMWSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylbenzoate;4-(3-methoxy-3-oxopropyl)-3-methylbenzoic acid
CID 157181447
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl benzoate
CID 2345
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate
CID 158851170
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-hydroxybenzoate
CID 11736317

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate?
The IUPAC name of benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate (CID 57431985) is benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate.
What is the SMILES notation for benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate?
The canonical SMILES for benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate is COC(=O)/C=C/c1ccc(C(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate?
The InChIKey is XIMCEEJARCRRDO-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18O4/c1-14-12-17(9-8-16(14)10-11-18(20)22-2)19(21)23-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-10+.
What are the key properties of benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate?
benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate has a molecular weight of 310.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 57431985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).