(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid

C21H20O5 — CID 10689320

IUPAC(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
SMILESCOC(=O)/C(=C\C(=C/c1ccc(OC)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C21H20O5/c1-25-19-10-8-15(9-11-19)12-17(16-6-4-3-5-7-16)13-18(14-20(22)23)21(24)26-2/h3-13H,14H2,1-2H3,(H,22,23)/b17-12+,18-13-
InChIKeyDCPQICGIYVKLTP-HUPOLGGESA-N
MW352.39 g/mol
LogP3.81
Rot. Bonds7

About (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid

(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid (PubChem CID 10689320) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
PubChem CID10689320
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
SMILESCOC(=O)/C(=C\C(=C/c1ccc(OC)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C21H20O5/c1-25-19-10-8-15(9-11-19)12-17(16-6-4-3-5-7-16)13-18(14-20(22)23)21(24)26-2/h3-13H,14H2,1-2H3,(H,22,23)/b17-12+,18-13-
InChIKeyDCPQICGIYVKLTP-HUPOLGGESA-N
XLogP3.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 15352566
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
(Z)-2-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 21283706
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
(E)-5-benzamido-3-methoxycarbonylpent-3-enoic acid
CID 10356128
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974440
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid?
The IUPAC name of (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid (CID 10689320) is (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid.
What is the SMILES notation for (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid?
The canonical SMILES for (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid is COC(=O)/C(=C\C(=C/c1ccc(OC)cc1)c1ccccc1)CC(=O)O.
What is the InChIKey of (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid?
The InChIKey is DCPQICGIYVKLTP-HUPOLGGESA-N. The full InChI is InChI=1S/C21H20O5/c1-25-19-10-8-15(9-11-19)12-17(16-6-4-3-5-7-16)13-18(14-20(22)23)21(24)26-2/h3-13H,14H2,1-2H3,(H,22,23)/b17-12+,18-13-.
What are the key properties of (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid?
(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid is sourced from PubChem (CID 10689320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).