4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate

C21H14Cl2O4 — CID 91754115

IUPAC4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(Cl)cccc1Cl)OCc1ccc2ccccc2c1
InChIInChI=1S/C21H14Cl2O4/c22-17-6-3-7-18(23)21(17)27-20(25)11-10-19(24)26-13-14-8-9-15-4-1-2-5-16(15)12-14/h1-12H,13H2/b11-10+
InChIKeyCFXNDCCIFYYYCM-ZHACJKMWSA-N
MW401.25 g/mol
LogP5.35
Rot. Bonds5

About 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate

4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate (PubChem CID 91754115) has the molecular formula C21H14Cl2O4 and a molecular weight of 401.25 g/mol. Its IUPAC name is 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
PubChem CID91754115
Molecular FormulaC21H14Cl2O4
Molecular Weight401.25 g/mol
Exact Mass400.03
IUPAC Name4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(Cl)cccc1Cl)OCc1ccc2ccccc2c1
InChIInChI=1S/C21H14Cl2O4/c22-17-6-3-7-18(23)21(17)27-20(25)11-10-19(24)26-13-14-8-9-15-4-1-2-5-16(15)12-14/h1-12H,13H2/b11-10+
InChIKeyCFXNDCCIFYYYCM-ZHACJKMWSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91717170
1-O-(naphthalen-2-ylmethyl) 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91717229
1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate
CID 91717295
CID 159481428
CID 159481428
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
4-O-(2-chloro-6-fluorophenyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91699548
1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate
CID 91718772
anthracen-1-ylmethyl (E)-but-2-enoate
CID 87301077

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate (CID 91754115) is 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c(Cl)cccc1Cl)OCc1ccc2ccccc2c1.
What is the InChIKey of 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
The InChIKey is CFXNDCCIFYYYCM-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H14Cl2O4/c22-17-6-3-7-18(23)21(17)27-20(25)11-10-19(24)26-13-14-8-9-15-4-1-2-5-16(15)12-14/h1-12H,13H2/b11-10+.
What are the key properties of 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate has a molecular weight of 401.25 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate is sourced from PubChem (CID 91754115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).