3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid

C30H26O12 — CID 78119395

IUPAC3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OC(=Cc1cc(OC)c(O)c(-c2cc(C=CC(=O)O)cc(OC)c2O)c1)C(=O)O
InChIInChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)
InChIKeyPIXLMMCJKULCET-UHFFFAOYSA-N
MW578.53 g/mol
LogP4.49
Rot. Bonds12

About 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid

3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid (PubChem CID 78119395) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid
PubChem CID78119395
Molecular FormulaC30H26O12
Molecular Weight578.53 g/mol
Exact Mass578.14
IUPAC Name3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OC(=Cc1cc(OC)c(O)c(-c2cc(C=CC(=O)O)cc(OC)c2O)c1)C(=O)O
InChIInChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)
InChIKeyPIXLMMCJKULCET-UHFFFAOYSA-N
XLogP4.49
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.53
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 132967305
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid?
The IUPAC name of 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid (CID 78119395) is 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid?
The canonical SMILES for 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1OC(=Cc1cc(OC)c(O)c(-c2cc(C=CC(=O)O)cc(OC)c2O)c1)C(=O)O.
What is the InChIKey of 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid?
The InChIKey is PIXLMMCJKULCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38).
What are the key properties of 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid?
3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid has a molecular weight of 578.53 g/mol, XLogP of 4.49, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid is sourced from PubChem (CID 78119395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).