2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid

C23H25Cl2NO5 — CID 10742832

IUPAC2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2c(Cl)cccc2Cl)c(OCC(=O)O)c1
InChIInChI=1S/C23H25Cl2NO5/c1-4-26(5-2)22(27)11-15(3)16-9-10-20(21(12-16)31-14-23(28)29)30-13-17-18(24)7-6-8-19(17)25/h6-12H,4-5,13-14H2,1-3H3,(H,28,29)/b15-11+
InChIKeyMORSQPQPFGVZOK-RVDMUPIBSA-N
MW466.36 g/mol
LogP5.31
Rot. Bonds10

About 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid

2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (PubChem CID 10742832) has the molecular formula C23H25Cl2NO5 and a molecular weight of 466.36 g/mol. Its IUPAC name is 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
PubChem CID10742832
Molecular FormulaC23H25Cl2NO5
Molecular Weight466.36 g/mol
Exact Mass465.11
IUPAC Name2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2c(Cl)cccc2Cl)c(OCC(=O)O)c1
InChIInChI=1S/C23H25Cl2NO5/c1-4-26(5-2)22(27)11-15(3)16-9-10-20(21(12-16)31-14-23(28)29)30-13-17-18(24)7-6-8-19(17)25/h6-12H,4-5,13-14H2,1-3H3,(H,28,29)/b15-11+
InChIKeyMORSQPQPFGVZOK-RVDMUPIBSA-N
XLogP5.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetic acid
CID 9910717
2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10504667
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenoxy]acetic acid
CID 10597743
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid
CID 10740571
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenylmethoxyphenoxy]acetic acid
CID 10786984
N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986872
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid
CID 10500172
2-Propenoic acid, 2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)-, 2-(diethylamino)ethyl ester, hydrochloride
CID 6444874
ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetate
CID 10646903
ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate
CID 10718833
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenoxy]acetic acid
CID 21702651

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (CID 10742832) is 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2c(Cl)cccc2Cl)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The InChIKey is MORSQPQPFGVZOK-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H25Cl2NO5/c1-4-26(5-2)22(27)11-15(3)16-9-10-20(21(12-16)31-14-23(28)29)30-13-17-18(24)7-6-8-19(17)25/h6-12H,4-5,13-14H2,1-3H3,(H,28,29)/b15-11+.
What are the key properties of 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid has a molecular weight of 466.36 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 10742832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).