(E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid

C26H25NO4 — CID 134388674

IUPAC(E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2C(N)=O)cc1C12CC=C3C(CC3C1)C2
InChIInChI=1S/C26H25NO4/c1-31-23-6-4-16(12-22(23)26-9-8-19-17(13-26)11-18(19)14-26)20-5-2-15(3-7-24(28)29)10-21(20)25(27)30/h2-8,10,12,17-18H,9,11,13-14H2,1H3,(H2,27,30)(H,28,29)/b7-3+
InChIKeyDGUFPPFELHLUOH-XVNBXDOJSA-N
MW415.49 g/mol
LogP4.56
Rot. Bonds6

About (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid

(E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 134388674) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID134388674
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2C(N)=O)cc1C12CC=C3C(CC3C1)C2
InChIInChI=1S/C26H25NO4/c1-31-23-6-4-16(12-22(23)26-9-8-19-17(13-26)11-18(19)14-26)20-5-2-15(3-7-24(28)29)10-21(20)25(27)30/h2-8,10,12,17-18H,9,11,13-14H2,1H3,(H2,27,30)(H,28,29)/b7-3+
InChIKeyDGUFPPFELHLUOH-XVNBXDOJSA-N
XLogP4.56
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
CID 54719343
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
CID 141209631
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
CID 90907725

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid (CID 134388674) is (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid is COc1ccc(-c2ccc(/C=C/C(=O)O)cc2C(N)=O)cc1C12CC=C3C(CC3C1)C2.
What is the InChIKey of (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is DGUFPPFELHLUOH-XVNBXDOJSA-N. The full InChI is InChI=1S/C26H25NO4/c1-31-23-6-4-16(12-22(23)26-9-8-19-17(13-26)11-18(19)14-26)20-5-2-15(3-7-24(28)29)10-21(20)25(27)30/h2-8,10,12,17-18H,9,11,13-14H2,1H3,(H2,27,30)(H,28,29)/b7-3+.
What are the key properties of (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-carbamoyl-4-[4-methoxy-3-(5-tricyclo[3.3.1.02,7]non-2-enyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134388674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).