(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid

C24H22ClNO5 — CID 7139986

IUPAC(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
SMILESCOc1ccc2ccccc2c1/C=C(/NC(=O)COc1cc(C)c(Cl)c(C)c1)C(=O)O
InChIInChI=1S/C24H22ClNO5/c1-14-10-17(11-15(2)23(14)25)31-13-22(27)26-20(24(28)29)12-19-18-7-5-4-6-16(18)8-9-21(19)30-3/h4-12H,13H2,1-3H3,(H,26,27)(H,28,29)/b20-12+
InChIKeyACWHJGWAOLAKCE-UDWIEESQSA-N
MW439.90 g/mol
LogP4.74
Rot. Bonds7

About (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid (PubChem CID 7139986) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
PubChem CID7139986
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
SMILESCOc1ccc2ccccc2c1/C=C(/NC(=O)COc1cc(C)c(Cl)c(C)c1)C(=O)O
InChIInChI=1S/C24H22ClNO5/c1-14-10-17(11-15(2)23(14)25)31-13-22(27)26-20(24(28)29)12-19-18-7-5-4-6-16(18)8-9-21(19)30-3/h4-12H,13H2,1-3H3,(H,26,27)(H,28,29)/b20-12+
InChIKeyACWHJGWAOLAKCE-UDWIEESQSA-N
XLogP4.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 7139884
2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate
CID 54698939
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
CID 7139904
4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate
CID 54698943
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 7139976
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyphenyl)acetamide
CID 776798
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 7139958
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(2-methoxyphenoxy)propanehydrazide
CID 4943310
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
CID 43843181

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid (CID 7139986) is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid is COc1ccc2ccccc2c1/C=C(/NC(=O)COc1cc(C)c(Cl)c(C)c1)C(=O)O.
What is the InChIKey of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is ACWHJGWAOLAKCE-UDWIEESQSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-14-10-17(11-15(2)23(14)25)31-13-22(27)26-20(24(28)29)12-19-18-7-5-4-6-16(18)8-9-21(19)30-3/h4-12H,13H2,1-3H3,(H,26,27)(H,28,29)/b20-12+.
What are the key properties of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid?
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 439.90 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 7139986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).