4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate

C17H14O6 — CID 130411741

IUPAC4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
SMILESCOc1cc(O)cc(OC(=O)/C=C/C(=O)Oc2ccccc2)c1
InChIInChI=1S/C17H14O6/c1-21-14-9-12(18)10-15(11-14)23-17(20)8-7-16(19)22-13-5-3-2-4-6-13/h2-11,18H,1H3/b8-7+
InChIKeyYNWKSTJJIYUXKX-BQYQJAHWSA-N
MW314.29 g/mol
LogP2.47
Rot. Bonds5

About 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate

4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate (PubChem CID 130411741) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
PubChem CID130411741
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
SMILESCOc1cc(O)cc(OC(=O)/C=C/C(=O)Oc2ccccc2)c1
InChIInChI=1S/C17H14O6/c1-21-14-9-12(18)10-15(11-14)23-17(20)8-7-16(19)22-13-5-3-2-4-6-13/h2-11,18H,1H3/b8-7+
InChIKeyYNWKSTJJIYUXKX-BQYQJAHWSA-N
XLogP2.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[3-(4-oxopent-2-enoyloxy)phenyl] 4-oxopent-2-enoate
CID 140692483
4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91717170
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
(E)-3-(3-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 22928735

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate (CID 130411741) is 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate is COc1cc(O)cc(OC(=O)/C=C/C(=O)Oc2ccccc2)c1.
What is the InChIKey of 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate?
The InChIKey is YNWKSTJJIYUXKX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14O6/c1-21-14-9-12(18)10-15(11-14)23-17(20)8-7-16(19)22-13-5-3-2-4-6-13/h2-11,18H,1H3/b8-7+.
What are the key properties of 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate?
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate has a molecular weight of 314.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 130411741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).