tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate

C18H25ClO3 — CID 143996420

IUPACtert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate
SMILESCOc1cc(/C=C(\CCCCl)C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C18H25ClO3/c1-13-8-9-14(12-16(13)21-5)11-15(7-6-10-19)17(20)22-18(2,3)4/h8-9,11-12H,6-7,10H2,1-5H3/b15-11+
InChIKeyHFVHTTCFMTUZBJ-RVDMUPIBSA-N
MW324.85 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate

tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate (PubChem CID 143996420) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate.

Molecular Properties

Compound Nametert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate
PubChem CID143996420
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate
SMILESCOc1cc(/C=C(\CCCCl)C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C18H25ClO3/c1-13-8-9-14(12-16(13)21-5)11-15(7-6-10-19)17(20)22-18(2,3)4/h8-9,11-12H,6-7,10H2,1-5H3/b15-11+
InChIKeyHFVHTTCFMTUZBJ-RVDMUPIBSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate 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 (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
CID 66960843
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
CID 54082412
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
tert-butyl 2-benzylidenedecanoate
CID 150110674
tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102381107
(2E)-5-chloro-2-[[4-(2-chloroimidazol-1-yl)-3-methoxyphenyl]methylidene]pentanoic acid
CID 66960177
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
1,1,1,5,5,5-hexafluoro-3-[(E)-3-(3-methoxy-4-methylphenyl)prop-2-enylidene]pentane-2,4-dione
CID 102475198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate?
The IUPAC name of tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate (CID 143996420) is tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate.
What is the SMILES notation for tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate?
The canonical SMILES for tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate is COc1cc(/C=C(\CCCCl)C(=O)OC(C)(C)C)ccc1C.
What is the InChIKey of tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate?
The InChIKey is HFVHTTCFMTUZBJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-13-8-9-14(12-16(13)21-5)11-15(7-6-10-19)17(20)22-18(2,3)4/h8-9,11-12H,6-7,10H2,1-5H3/b15-11+.
What are the key properties of tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate?
tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate has a molecular weight of 324.85 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate is sourced from PubChem (CID 143996420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).