(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid

C26H22Cl2O3 — CID 11155228

IUPAC(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl2O3/c1-18-7-4-11-21(26(18)31-17-22-23(27)13-6-14-24(22)28)12-5-10-19-8-2-3-9-20(19)15-16-25(29)30/h2-9,11-16H,10,17H2,1H3,(H,29,30)/b12-5+,16-15+
InChIKeyDOPKEMLQPPMASL-RHYYYUDTSA-N
MW453.37 g/mol
LogP7.23
Rot. Bonds8

About (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid (PubChem CID 11155228) has the molecular formula C26H22Cl2O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid
PubChem CID11155228
Molecular FormulaC26H22Cl2O3
Molecular Weight453.37 g/mol
Exact Mass452.09
IUPAC Name(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl2O3/c1-18-7-4-11-21(26(18)31-17-22-23(27)13-6-14-24(22)28)12-5-10-19-8-2-3-9-20(19)15-16-25(29)30/h2-9,11-16H,10,17H2,1H3,(H,29,30)/b12-5+,16-15+
InChIKeyDOPKEMLQPPMASL-RHYYYUDTSA-N
XLogP7.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid (CID 11155228) is (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid is Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid?
The InChIKey is DOPKEMLQPPMASL-RHYYYUDTSA-N. The full InChI is InChI=1S/C26H22Cl2O3/c1-18-7-4-11-21(26(18)31-17-22-23(27)13-6-14-24(22)28)12-5-10-19-8-2-3-9-20(19)15-16-25(29)30/h2-9,11-16H,10,17H2,1H3,(H,29,30)/b12-5+,16-15+.
What are the key properties of (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid has a molecular weight of 453.37 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11155228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).