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

C23H26ClNO5 — CID 10646359

IUPAC2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2Cl)c(OCC(=O)O)c1
InChIInChI=1S/C23H26ClNO5/c1-4-25(5-2)22(26)12-16(3)17-10-11-20(21(13-17)30-15-23(27)28)29-14-18-8-6-7-9-19(18)24/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)/b16-12+
InChIKeyHLVNHPRPALGDLM-FOWTUZBSSA-N
MW431.92 g/mol
LogP4.65
Rot. Bonds10

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

2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (PubChem CID 10646359) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
PubChem CID10646359
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2Cl)c(OCC(=O)O)c1
InChIInChI=1S/C23H26ClNO5/c1-4-25(5-2)22(26)12-16(3)17-10-11-20(21(13-17)30-15-23(27)28)29-14-18-8-6-7-9-19(18)24/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)/b16-12+
InChIKeyHLVNHPRPALGDLM-FOWTUZBSSA-N
XLogP4.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.65
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-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 10839153
2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 67579577
2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid
CID 67580743
1-[4-[(2-chlorophenyl)methoxy]-3-hydroxyphenyl]ethanone
CID 10850109
2-[(2-chlorophenyl)methoxy]-N,N-diethylbenzamide
CID 13073609
4-[(2-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 7780134

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (CID 10646359) is 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2Cl)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The InChIKey is HLVNHPRPALGDLM-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-4-25(5-2)22(26)12-16(3)17-10-11-20(21(13-17)30-15-23(27)28)29-14-18-8-6-7-9-19(18)24/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)/b16-12+.
What are the key properties of 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid has a molecular weight of 431.92 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 10646359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).