2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid

C28H24Cl2O6 — CID 89362805

IUPAC2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC/C=C/c2ccc(/C=C/COc3ccc(CC(=O)O)c(Cl)c3)cc2)c(Cl)c1
InChIInChI=1S/C28H24Cl2O6/c29-24-18-23(11-10-22(24)17-28(33)34)35-13-1-3-19-5-7-20(8-6-19)4-2-14-36-26-12-9-21(15-25(26)30)16-27(31)32/h1-12,15,18H,13-14,16-17H2,(H,31,32)(H,33,34)/b3-1+,4-2+
InChIKeyAAOUOJPBMCMOTJ-ZPUQHVIOSA-N
MW527.40 g/mol
LogP6.43
Rot. Bonds12

About 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid

2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid (PubChem CID 89362805) has the molecular formula C28H24Cl2O6 and a molecular weight of 527.40 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid
PubChem CID89362805
Molecular FormulaC28H24Cl2O6
Molecular Weight527.40 g/mol
Exact Mass526.09
IUPAC Name2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC/C=C/c2ccc(/C=C/COc3ccc(CC(=O)O)c(Cl)c3)cc2)c(Cl)c1
InChIInChI=1S/C28H24Cl2O6/c29-24-18-23(11-10-22(24)17-28(33)34)35-13-1-3-19-5-7-20(8-6-19)4-2-14-36-26-12-9-21(15-25(26)30)16-27(31)32/h1-12,15,18H,13-14,16-17H2,(H,31,32)(H,33,34)/b3-1+,4-2+
InChIKeyAAOUOJPBMCMOTJ-ZPUQHVIOSA-N
XLogP6.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.40
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 68670680
3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde
CID 76914544
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 89362807
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
2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
CID 141066385
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
sodium;2-[4-fluoro-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid;hydride
CID 173102219
2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
CID 11154941
2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
CID 170482363
2-[3-chloro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]acetic acid
CID 51057233

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
The IUPAC name of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid (CID 89362805) is 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid is O=C(O)Cc1ccc(OC/C=C/c2ccc(/C=C/COc3ccc(CC(=O)O)c(Cl)c3)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
The InChIKey is AAOUOJPBMCMOTJ-ZPUQHVIOSA-N. The full InChI is InChI=1S/C28H24Cl2O6/c29-24-18-23(11-10-22(24)17-28(33)34)35-13-1-3-19-5-7-20(8-6-19)4-2-14-36-26-12-9-21(15-25(26)30)16-27(31)32/h1-12,15,18H,13-14,16-17H2,(H,31,32)(H,33,34)/b3-1+,4-2+.
What are the key properties of 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid has a molecular weight of 527.40 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid is sourced from PubChem (CID 89362805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).