3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid

C27H20O9 — CID 57008810

IUPAC3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(OC(=O)C=Cc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)c1
InChIInChI=1S/C27H20O9/c28-20(8-2-17-3-9-21(29)24(32)14-17)19-7-1-16(13-23(19)31)6-12-27(35)36-25-15-18(4-10-22(25)30)5-11-26(33)34/h1-15,29-32H,(H,33,34)
InChIKeyBKNQWHUYBFTZRM-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.12
Rot. Bonds8

About 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid

3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid (PubChem CID 57008810) has the molecular formula C27H20O9 and a molecular weight of 488.45 g/mol. Its IUPAC name is 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid
PubChem CID57008810
Molecular FormulaC27H20O9
Molecular Weight488.45 g/mol
Exact Mass488.11
IUPAC Name3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(OC(=O)C=Cc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)c1
InChIInChI=1S/C27H20O9/c28-20(8-2-17-3-9-21(29)24(32)14-17)19-7-1-16(13-23(19)31)6-12-27(35)36-25-15-18(4-10-22(25)30)5-11-26(33)34/h1-15,29-32H,(H,33,34)
InChIKeyBKNQWHUYBFTZRM-UHFFFAOYSA-N
XLogP4.12
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
CID 54370841
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid (CID 57008810) is 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(O)c(OC(=O)C=Cc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2)c1.
What is the InChIKey of 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is BKNQWHUYBFTZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O9/c28-20(8-2-17-3-9-21(29)24(32)14-17)19-7-1-16(13-23(19)31)6-12-27(35)36-25-15-18(4-10-22(25)30)5-11-26(33)34/h1-15,29-32H,(H,33,34).
What are the key properties of 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid?
3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 488.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenyl]prop-2-enoyloxy]-4-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 57008810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).