(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C34H32O8 — CID 175919948

IUPAC(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1.O=C(O)/C(=C/c1ccc(O)c(O)c1)CCc1ccccc1
InChIInChI=1S/2C17H16O4/c18-15-9-7-13(11-16(15)19)10-14(17(20)21)8-6-12-4-2-1-3-5-12;18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-5,7,9-11,18-19H,6,8H2,(H,20,21);1-9,12,18-19H,10-11H2/b14-10+;9-7+
InChIKeyDWAVXNDZPHPYTA-WJTRIQIYSA-N
MW568.62 g/mol
LogP6.10
Rot. Bonds10

About (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 175919948) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID175919948
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1.O=C(O)/C(=C/c1ccc(O)c(O)c1)CCc1ccccc1
InChIInChI=1S/2C17H16O4/c18-15-9-7-13(11-16(15)19)10-14(17(20)21)8-6-12-4-2-1-3-5-12;18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-5,7,9-11,18-19H,6,8H2,(H,20,21);1-9,12,18-19H,10-11H2/b14-10+;9-7+
InChIKeyDWAVXNDZPHPYTA-WJTRIQIYSA-N
XLogP6.10
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134140587
2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11595696
2-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid
CID 123218173

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 175919948) is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1.O=C(O)/C(=C/c1ccc(O)c(O)c1)CCc1ccccc1.
What is the InChIKey of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is DWAVXNDZPHPYTA-WJTRIQIYSA-N. The full InChI is InChI=1S/2C17H16O4/c18-15-9-7-13(11-16(15)19)10-14(17(20)21)8-6-12-4-2-1-3-5-12;18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-5,7,9-11,18-19H,6,8H2,(H,20,21);1-9,12,18-19H,10-11H2/b14-10+;9-7+.
What are the key properties of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 568.62 g/mol, XLogP of 6.10, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 175919948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).