4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate

C22H18O5 — CID 91717170

IUPAC4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
SMILESCOc1ccc(OC(=O)/C=C/C(=O)OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H18O5/c1-25-19-8-10-20(11-9-19)27-22(24)13-12-21(23)26-15-16-6-7-17-4-2-3-5-18(17)14-16/h2-14H,15H2,1H3/b13-12+
InChIKeyUFCUGCDPDVEOQA-OUKQBFOZSA-N
MW362.38 g/mol
LogP4.05
Rot. Bonds6

About 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate

4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate (PubChem CID 91717170) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
PubChem CID91717170
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
SMILESCOc1ccc(OC(=O)/C=C/C(=O)OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H18O5/c1-25-19-8-10-20(11-9-19)27-22(24)13-12-21(23)26-15-16-6-7-17-4-2-3-5-18(17)14-16/h2-14H,15H2,1H3/b13-12+
InChIKeyUFCUGCDPDVEOQA-OUKQBFOZSA-N
XLogP4.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-(naphthalen-2-ylmethyl) 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91717229
4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91754115
1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate
CID 91717295
CID 159481428
CID 159481428
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate (CID 91717170) is 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate is COc1ccc(OC(=O)/C=C/C(=O)OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
The InChIKey is UFCUGCDPDVEOQA-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18O5/c1-25-19-8-10-20(11-9-19)27-22(24)13-12-21(23)26-15-16-6-7-17-4-2-3-5-18(17)14-16/h2-14H,15H2,1H3/b13-12+.
What are the key properties of 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate?
4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate has a molecular weight of 362.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate is sourced from PubChem (CID 91717170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).