benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid

C19H20O5 — CID 174348004

IUPACbenzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
SMILESCOC(=O)C(=Cc1cccc(OC)c1)CC(=O)O.c1ccccc1
InChIInChI=1S/C13H14O5.C6H6/c1-17-11-5-3-4-9(7-11)6-10(8-12(14)15)13(16)18-2;1-2-4-6-5-3-1/h3-7H,8H2,1-2H3,(H,14,15);1-6H
InChIKeyJTJOHLCFCUUVKQ-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.41
Rot. Bonds5

About benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid

benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid (PubChem CID 174348004) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Namebenzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
PubChem CID174348004
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namebenzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
SMILESCOC(=O)C(=Cc1cccc(OC)c1)CC(=O)O.c1ccccc1
InChIInChI=1S/C13H14O5.C6H6/c1-17-11-5-3-4-9(7-11)6-10(8-12(14)15)13(16)18-2;1-2-4-6-5-3-1/h3-7H,8H2,1-2H3,(H,14,15);1-6H
InChIKeyJTJOHLCFCUUVKQ-UHFFFAOYSA-N
XLogP3.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
dimethyl 2-benzylidenebutanedioate
CID 4688794
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
hexyl 2-[(3-methoxyphenyl)methylidene]butanoate
CID 174848195
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid
CID 135033927
methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161

Frequently Asked Questions

What is the IUPAC name of benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
The IUPAC name of benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid (CID 174348004) is benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid.
What is the SMILES notation for benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
The canonical SMILES for benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid is COC(=O)C(=Cc1cccc(OC)c1)CC(=O)O.c1ccccc1.
What is the InChIKey of benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
The InChIKey is JTJOHLCFCUUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5.C6H6/c1-17-11-5-3-4-9(7-11)6-10(8-12(14)15)13(16)18-2;1-2-4-6-5-3-1/h3-7H,8H2,1-2H3,(H,14,15);1-6H.
What are the key properties of benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid?
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 174348004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).