butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate

C21H22O4 — CID 11624221

IUPACbutyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-3-4-14-25-21(23)19(20(22)17-8-6-5-7-9-17)15-16-10-12-18(24-2)13-11-16/h5-13,15H,3-4,14H2,1-2H3/b19-15-
InChIKeyMBMHVWUKEDXVIX-CYVLTUHYSA-N
MW338.40 g/mol
LogP4.30
Rot. Bonds8

About butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate

butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 11624221) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID11624221
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namebutyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-3-4-14-25-21(23)19(20(22)17-8-6-5-7-9-17)15-16-10-12-18(24-2)13-11-16/h5-13,15H,3-4,14H2,1-2H3/b19-15-
InChIKeyMBMHVWUKEDXVIX-CYVLTUHYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
CID 171158859
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate (CID 11624221) is butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate is CCCCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)c1ccccc1.
What is the InChIKey of butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is MBMHVWUKEDXVIX-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H22O4/c1-3-4-14-25-21(23)19(20(22)17-8-6-5-7-9-17)15-16-10-12-18(24-2)13-11-16/h5-13,15H,3-4,14H2,1-2H3/b19-15-.
What are the key properties of butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate?
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11624221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).