tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane

C27H35ClO5 — CID 142986318

IUPACtert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane
SMILESCC.COc1cc(Cl)ccc1C(=O)/C=C/c1cc(C)c(OC(C)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H29ClO5.C2H6/c1-15-12-18(8-11-21(27)20-10-9-19(26)14-22(20)29-7)13-16(2)23(15)30-17(3)24(28)31-25(4,5)6;1-2/h8-14,17H,1-7H3;1-2H3/b11-8+;
InChIKeyYDQSRKWXWPWNAC-YGCVIUNWSA-N
MW475.03 g/mol
LogP7.00
Rot. Bonds7

About tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane

tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane (PubChem CID 142986318) has the molecular formula C27H35ClO5 and a molecular weight of 475.03 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane
PubChem CID142986318
Molecular FormulaC27H35ClO5
Molecular Weight475.03 g/mol
Exact Mass474.22
IUPAC Nametert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane
SMILESCC.COc1cc(Cl)ccc1C(=O)/C=C/c1cc(C)c(OC(C)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H29ClO5.C2H6/c1-15-12-18(8-11-21(27)20-10-9-19(26)14-22(20)29-7)13-16(2)23(15)30-17(3)24(28)31-25(4,5)6;1-2/h8-14,17H,1-7H3;1-2H3/b11-8+;
InChIKeyYDQSRKWXWPWNAC-YGCVIUNWSA-N
XLogP7.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 106819639
5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide
CID 171919657
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4774258
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128
2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid
CID 142986325
1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
4-chloro-2-methoxybenzamide
CID 19741766
1-(4-hydroxy-2-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4257419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane?
The IUPAC name of tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane (CID 142986318) is tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane is CC.COc1cc(Cl)ccc1C(=O)/C=C/c1cc(C)c(OC(C)C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane?
The InChIKey is YDQSRKWXWPWNAC-YGCVIUNWSA-N. The full InChI is InChI=1S/C25H29ClO5.C2H6/c1-15-12-18(8-11-21(27)20-10-9-19(26)14-22(20)29-7)13-16(2)23(15)30-17(3)24(28)31-25(4,5)6;1-2/h8-14,17H,1-7H3;1-2H3/b11-8+;.
What are the key properties of tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane?
tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane has a molecular weight of 475.03 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane is sourced from PubChem (CID 142986318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).