2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C30H30O8 — CID 89362807

IUPAC2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C/c2ccc(/C=C/COc3ccc(OCC(=O)O)c(C)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C30H30O8/c1-21-17-25(11-13-27(21)37-19-29(31)32)35-15-3-5-23-7-9-24(10-8-23)6-4-16-36-26-12-14-28(22(2)18-26)38-20-30(33)34/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,31,32)(H,33,34)/b5-3+,6-4+
InChIKeyPZJDFKWJVXMWHA-GGWOSOGESA-N
MW518.56 g/mol
LogP5.41
Rot. Bonds14

About 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 89362807) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID89362807
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C/c2ccc(/C=C/COc3ccc(OCC(=O)O)c(C)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C30H30O8/c1-21-17-25(11-13-27(21)37-19-29(31)32)35-15-3-5-23-7-9-24(10-8-23)6-4-16-36-26-12-14-28(22(2)18-26)38-20-30(33)34/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,31,32)(H,33,34)/b5-3+,6-4+
InChIKeyPZJDFKWJVXMWHA-GGWOSOGESA-N
XLogP5.41
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195
2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 68670680
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid
CID 89362805
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 163775035
2-(5-chlorooxy-2-methylphenoxy)acetic acid
CID 159849914
2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid
CID 21102436
6-methyl-4-(3-phenylprop-2-enoxy)pyran-2-one
CID 54300411

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 89362807) is 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C/c2ccc(/C=C/COc3ccc(OCC(=O)O)c(C)c3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is PZJDFKWJVXMWHA-GGWOSOGESA-N. The full InChI is InChI=1S/C30H30O8/c1-21-17-25(11-13-27(21)37-19-29(31)32)35-15-3-5-23-7-9-24(10-8-23)6-4-16-36-26-12-14-28(22(2)18-26)38-20-30(33)34/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,31,32)(H,33,34)/b5-3+,6-4+.
What are the key properties of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 518.56 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 89362807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).