2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid

C30H30O18S2 — CID 45137066

IUPAC2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid
SMILESCOc1cc(C(C(Oc2ccc(/C=C/C(=O)O)cc2OC)C(=O)O)S(=O)(=O)O)ccc1OC(C(=O)O)C(O)c1ccc(S(=O)(=O)O)c(OC)c1
InChIInChI=1S/C30H30O18S2/c1-44-20-12-15(5-11-24(31)32)4-8-18(20)48-27(30(36)37)28(50(41,42)43)17-6-9-19(21(14-17)45-2)47-26(29(34)35)25(33)16-7-10-23(49(38,39)40)22(13-16)46-3/h4-14,25-28,33H,1-3H3,(H,31,32)(H,34,35)(H,36,37)(H,38,39,40)(H,41,42,43)/b11-5+
InChIKeyDYQOGMAGKNWWMY-VZUCSPMQSA-N
MW742.69 g/mol
LogP2.08
Rot. Bonds17

About 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid

2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid (PubChem CID 45137066) has the molecular formula C30H30O18S2 and a molecular weight of 742.69 g/mol. Its IUPAC name is 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid
PubChem CID45137066
Molecular FormulaC30H30O18S2
Molecular Weight742.69 g/mol
Exact Mass742.09
IUPAC Name2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid
SMILESCOc1cc(C(C(Oc2ccc(/C=C/C(=O)O)cc2OC)C(=O)O)S(=O)(=O)O)ccc1OC(C(=O)O)C(O)c1ccc(S(=O)(=O)O)c(OC)c1
InChIInChI=1S/C30H30O18S2/c1-44-20-12-15(5-11-24(31)32)4-8-18(20)48-27(30(36)37)28(50(41,42)43)17-6-9-19(21(14-17)45-2)47-26(29(34)35)25(33)16-7-10-23(49(38,39)40)22(13-16)46-3/h4-14,25-28,33H,1-3H3,(H,31,32)(H,34,35)(H,36,37)(H,38,39,40)(H,41,42,43)/b11-5+
InChIKeyDYQOGMAGKNWWMY-VZUCSPMQSA-N
XLogP2.08
TPSA287.02 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.69
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-carboxyethenyl)-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 85064918
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(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
3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 72799571
3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 75614514
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
CID 71316749
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 45137068
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid?
The IUPAC name of 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid (CID 45137066) is 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid.
What is the SMILES notation for 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid?
The canonical SMILES for 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid is COc1cc(C(C(Oc2ccc(/C=C/C(=O)O)cc2OC)C(=O)O)S(=O)(=O)O)ccc1OC(C(=O)O)C(O)c1ccc(S(=O)(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid?
The InChIKey is DYQOGMAGKNWWMY-VZUCSPMQSA-N. The full InChI is InChI=1S/C30H30O18S2/c1-44-20-12-15(5-11-24(31)32)4-8-18(20)48-27(30(36)37)28(50(41,42)43)17-6-9-19(21(14-17)45-2)47-26(29(34)35)25(33)16-7-10-23(49(38,39)40)22(13-16)46-3/h4-14,25-28,33H,1-3H3,(H,31,32)(H,34,35)(H,36,37)(H,38,39,40)(H,41,42,43)/b11-5+.
What are the key properties of 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid?
2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid has a molecular weight of 742.69 g/mol, XLogP of 2.08, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-1-sulfoethyl]-2-methoxyphenoxy]-3-hydroxy-3-(3-methoxy-4-sulfophenyl)propanoic acid is sourced from PubChem (CID 45137066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).