2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid

C18H14Cl2O5 — CID 7973385

IUPAC2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)ccc1OCC(=O)O
InChIInChI=1S/C18H14Cl2O5/c1-24-17-9-12(4-7-16(17)25-10-18(22)23)15(21)6-3-11-2-5-13(19)14(20)8-11/h2-9H,10H2,1H3,(H,22,23)/b6-3+
InChIKeyLXJNLNJBMNFLHV-ZZXKWVIFSA-N
MW381.21 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 7973385) has the molecular formula C18H14Cl2O5 and a molecular weight of 381.21 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
PubChem CID7973385
Molecular FormulaC18H14Cl2O5
Molecular Weight381.21 g/mol
Exact Mass380.02
IUPAC Name2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)ccc1OCC(=O)O
InChIInChI=1S/C18H14Cl2O5/c1-24-17-9-12(4-7-16(17)25-10-18(22)23)15(21)6-3-11-2-5-13(19)14(20)8-11/h2-9H,10H2,1H3,(H,22,23)/b6-3+
InChIKeyLXJNLNJBMNFLHV-ZZXKWVIFSA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 3876210
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448746
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid (CID 7973385) is 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid is COc1cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is LXJNLNJBMNFLHV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14Cl2O5/c1-24-17-9-12(4-7-16(17)25-10-18(22)23)15(21)6-3-11-2-5-13(19)14(20)8-11/h2-9H,10H2,1H3,(H,22,23)/b6-3+.
What are the key properties of 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 381.21 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 7973385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).