(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid

C20H20O4 — CID 15283170

IUPAC(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid
SMILESCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C20H20O4/c1-14(15-9-5-3-6-10-15)19(16-11-7-4-8-12-16)17(13-18(21)22)20(23)24-2/h3-12,14H,13H2,1-2H3,(H,21,22)/b19-17+
InChIKeyYVRQTQGUUWPTLJ-HTXNQAPBSA-N
MW324.38 g/mol
LogP3.89
Rot. Bonds6

About (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid

(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid (PubChem CID 15283170) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid
PubChem CID15283170
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid
SMILESCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C20H20O4/c1-14(15-9-5-3-6-10-15)19(16-11-7-4-8-12-16)17(13-18(21)22)20(23)24-2/h3-12,14H,13H2,1-2H3,(H,21,22)/b19-17+
InChIKeyYVRQTQGUUWPTLJ-HTXNQAPBSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(E)-1-bromo-2,3-diphenylbut-1-enyl]benzene
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(2R)-N-methoxy-2-phenylpropanamide
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methyl 2-benzamido-4-methylpent-2-enoate
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(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
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methyl (Z)-3-phenyl-2-propan-2-ylbut-2-enoate
CID 138976651
2-O-(benzhydrylamino) 1-O-methyl oxalate
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Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid?
The IUPAC name of (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid (CID 15283170) is (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid.
What is the SMILES notation for (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid?
The canonical SMILES for (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid is COC(=O)/C(CC(=O)O)=C(/c1ccccc1)C(C)c1ccccc1.
What is the InChIKey of (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid?
The InChIKey is YVRQTQGUUWPTLJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H20O4/c1-14(15-9-5-3-6-10-15)19(16-11-7-4-8-12-16)17(13-18(21)22)20(23)24-2/h3-12,14H,13H2,1-2H3,(H,21,22)/b19-17+.
What are the key properties of (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid?
(E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxycarbonyl-4,5-diphenylhex-3-enoic acid is sourced from PubChem (CID 15283170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).