methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate

C26H22Cl2O3 — CID 146181502

IUPACmethyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(Oc2ccccc2)c2cc(Cl)ccc2CC1CCc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2O3/c1-30-26(29)24-19(10-7-17-8-12-20(27)13-9-17)15-18-11-14-21(28)16-23(18)25(24)31-22-5-3-2-4-6-22/h2-6,8-9,11-14,16,19H,7,10,15H2,1H3
InChIKeyMPBOUCDKDOIAPX-UHFFFAOYSA-N
MW453.37 g/mol
LogP6.76
Rot. Bonds6

About methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate

methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 146181502) has the molecular formula C26H22Cl2O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate
PubChem CID146181502
Molecular FormulaC26H22Cl2O3
Molecular Weight453.37 g/mol
Exact Mass452.09
IUPAC Namemethyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(Oc2ccccc2)c2cc(Cl)ccc2CC1CCc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2O3/c1-30-26(29)24-19(10-7-17-8-12-20(27)13-9-17)15-18-11-14-21(28)16-23(18)25(24)31-22-5-3-2-4-6-22/h2-6,8-9,11-14,16,19H,7,10,15H2,1H3
InChIKeyMPBOUCDKDOIAPX-UHFFFAOYSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate (CID 146181502) is methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate is COC(=O)C1=C(Oc2ccccc2)c2cc(Cl)ccc2CC1CCc1ccc(Cl)cc1.
What is the InChIKey of methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is MPBOUCDKDOIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2O3/c1-30-26(29)24-19(10-7-17-8-12-20(27)13-9-17)15-18-11-14-21(28)16-23(18)25(24)31-22-5-3-2-4-6-22/h2-6,8-9,11-14,16,19H,7,10,15H2,1H3.
What are the key properties of methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate?
methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 453.37 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[2-(4-chlorophenyl)ethyl]-1-phenoxy-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 146181502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).