methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate

C21H18ClFO3 — CID 10595479

IUPACmethyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccc(F)cc1Cl
InChIInChI=1S/C21H18ClFO3/c1-25-14-19(21(24)26-2)18-10-6-5-8-15(18)7-3-4-9-16-11-12-17(23)13-20(16)22/h3-14H,1-2H3/b7-3+,9-4+,19-14+
InChIKeyYXWDITDDNOTBPS-GUMYQMQMSA-N
MW372.82 g/mol
LogP5.37
Rot. Bonds6

About methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 10595479) has the molecular formula C21H18ClFO3 and a molecular weight of 372.82 g/mol. Its IUPAC name is methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID10595479
Molecular FormulaC21H18ClFO3
Molecular Weight372.82 g/mol
Exact Mass372.09
IUPAC Namemethyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccc(F)cc1Cl
InChIInChI=1S/C21H18ClFO3/c1-25-14-19(21(24)26-2)18-10-6-5-8-15(18)7-3-4-9-16-11-12-17(23)13-20(16)22/h3-14H,1-2H3/b7-3+,9-4+,19-14+
InChIKeyYXWDITDDNOTBPS-GUMYQMQMSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.82
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate (CID 10595479) is methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1ccc(F)cc1Cl.
What is the InChIKey of methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is YXWDITDDNOTBPS-GUMYQMQMSA-N. The full InChI is InChI=1S/C21H18ClFO3/c1-25-14-19(21(24)26-2)18-10-6-5-8-15(18)7-3-4-9-16-11-12-17(23)13-20(16)22/h3-14H,1-2H3/b7-3+,9-4+,19-14+.
What are the key properties of methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 372.82 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[(1E,3E)-4-(2-chloro-4-fluorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 10595479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).