(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate

C23H25ClNO6- — CID 7139973

IUPAC(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)[O-])cc1OCC
InChIInChI=1S/C23H26ClNO6/c1-5-29-19-8-7-16(12-20(19)30-6-2)11-18(23(27)28)25-21(26)13-31-17-9-14(3)22(24)15(4)10-17/h7-12H,5-6,13H2,1-4H3,(H,25,26)(H,27,28)/p-1/b18-11+
InChIKeyLZLGVUYSJYYRMQ-WOJGMQOQSA-M
MW446.91 g/mol
LogP3.04
Rot. Bonds10

About (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate

(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate (PubChem CID 7139973) has the molecular formula C23H25ClNO6- and a molecular weight of 446.91 g/mol. Its IUPAC name is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
PubChem CID7139973
Molecular FormulaC23H25ClNO6-
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)[O-])cc1OCC
InChIInChI=1S/C23H26ClNO6/c1-5-29-19-8-7-16(12-20(19)30-6-2)11-18(23(27)28)25-21(26)13-31-17-9-14(3)22(24)15(4)10-17/h7-12H,5-6,13H2,1-4H3,(H,25,26)(H,27,28)/p-1/b18-11+
InChIKeyLZLGVUYSJYYRMQ-WOJGMQOQSA-M
XLogP3.04
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 7139976
4-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-2-ethoxyphenolate
CID 54698943
(E)-2-[(4-chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7481722
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)prop-2-enoic acid
CID 7139904
(E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
CID 7481356
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136671547
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
[4-[(E)-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 25251991
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6308469
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 7139958
2-[(E)-2-carboxy-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethenyl]-6-methoxyphenolate
CID 54698939
[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea
CID 4692458

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate (CID 7139973) is (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(/NC(=O)COc2cc(C)c(Cl)c(C)c2)C(=O)[O-])cc1OCC.
What is the InChIKey of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate?
The InChIKey is LZLGVUYSJYYRMQ-WOJGMQOQSA-M. The full InChI is InChI=1S/C23H26ClNO6/c1-5-29-19-8-7-16(12-20(19)30-6-2)11-18(23(27)28)25-21(26)13-31-17-9-14(3)22(24)15(4)10-17/h7-12H,5-6,13H2,1-4H3,(H,25,26)(H,27,28)/p-1/b18-11+.
What are the key properties of (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate?
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate has a molecular weight of 446.91 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7139973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).