methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate

C16H15ClO4 — CID 110447318

IUPACmethyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2ccc(OC)c(Cl)c2)o1
InChIInChI=1S/C16H15ClO4/c1-10(8-16(18)20-3)13-6-7-14(21-13)11-4-5-15(19-2)12(17)9-11/h4-9H,1-3H3/b10-8+
InChIKeyHVHXQHJOOIJMSI-CSKARUKUSA-N
MW306.75 g/mol
LogP4.18
Rot. Bonds4

About methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate

methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate (PubChem CID 110447318) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate
PubChem CID110447318
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Namemethyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2ccc(OC)c(Cl)c2)o1
InChIInChI=1S/C16H15ClO4/c1-10(8-16(18)20-3)13-6-7-14(21-13)11-4-5-15(19-2)12(17)9-11/h4-9H,1-3H3/b10-8+
InChIKeyHVHXQHJOOIJMSI-CSKARUKUSA-N
XLogP4.18
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid
CID 82543829
1-[5-(4-chloro-3-methoxyphenyl)furan-2-yl]ethanone
CID 107622692
N-(2-amino-4-methoxyphenyl)-5-(3-chloro-4-methoxyphenyl)furan-2-carboxamide
CID 91687544
1-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-N-methylmethanamine
CID 4724470
(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid
CID 82543970
3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid
CID 53417405
(E)-3-[5-(3-chlorophenyl)furan-2-yl]but-2-enoic acid
CID 82543979
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649
5-(4-acetylphenyl)-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 16562237
5-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)furan-2-carboxamide
CID 878115
2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate (CID 110447318) is methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(-c2ccc(OC)c(Cl)c2)o1.
What is the InChIKey of methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate?
The InChIKey is HVHXQHJOOIJMSI-CSKARUKUSA-N. The full InChI is InChI=1S/C16H15ClO4/c1-10(8-16(18)20-3)13-6-7-14(21-13)11-4-5-15(19-2)12(17)9-11/h4-9H,1-3H3/b10-8+.
What are the key properties of methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate?
methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate has a molecular weight of 306.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate is sourced from PubChem (CID 110447318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).