1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate

C30H31Cl3O8 — CID 158280347

IUPAC1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(Cc2cc(Cl)ccc2OC)o1.COc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO4.C8H9ClO3.C7H7ClO/c1-3-19-15(17)14-7-5-12(20-14)9-10-8-11(16)4-6-13(10)18-2;1-2-11-8(10)7-4-3-6(5-9)12-7;1-9-7-4-2-6(8)3-5-7/h4-8H,3,9H2,1-2H3;3-4H,2,5H2,1H3;2-5H,1H3
InChIKeyGKDDODQEGKIWEC-UHFFFAOYSA-N
MW625.93 g/mol
LogP8.25
Rot. Bonds9

About 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate

1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate (PubChem CID 158280347) has the molecular formula C30H31Cl3O8 and a molecular weight of 625.93 g/mol. Its IUPAC name is 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate.

Molecular Properties

Compound Name1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate
PubChem CID158280347
Molecular FormulaC30H31Cl3O8
Molecular Weight625.93 g/mol
Exact Mass624.11
IUPAC Name1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(Cc2cc(Cl)ccc2OC)o1.COc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO4.C8H9ClO3.C7H7ClO/c1-3-19-15(17)14-7-5-12(20-14)9-10-8-11(16)4-6-13(10)18-2;1-2-11-8(10)7-4-3-6(5-9)12-7;1-9-7-4-2-6(8)3-5-7/h4-8H,3,9H2,1-2H3;3-4H,2,5H2,1H3;2-5H,1H3
InChIKeyGKDDODQEGKIWEC-UHFFFAOYSA-N
XLogP8.25
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.93
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
CID 158064524
N-[4-(4-chlorophenoxy)phenyl]-5-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 21047813
5-[(2,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046025
N-(3-chloro-4-methoxyphenyl)-5-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 21047655
N-(6-chloropyridazin-3-yl)-5-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 21048194
ethyl 2-[2-[[5-[(2,5-dimethoxyphenyl)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 21046465
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
methyl 5-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 143316139
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046228
(5-chloro-2-methoxyphenyl)methyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42396516
5-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxyphenyl)furan-2-carboxamide
CID 21045960

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate?
The IUPAC name of 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate (CID 158280347) is 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate.
What is the SMILES notation for 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate?
The canonical SMILES for 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate is CCOC(=O)c1ccc(CCl)o1.CCOC(=O)c1ccc(Cc2cc(Cl)ccc2OC)o1.COc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate?
The InChIKey is GKDDODQEGKIWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO4.C8H9ClO3.C7H7ClO/c1-3-19-15(17)14-7-5-12(20-14)9-10-8-11(16)4-6-13(10)18-2;1-2-11-8(10)7-4-3-6(5-9)12-7;1-9-7-4-2-6(8)3-5-7/h4-8H,3,9H2,1-2H3;3-4H,2,5H2,1H3;2-5H,1H3.
What are the key properties of 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate?
1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate has a molecular weight of 625.93 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxybenzene;ethyl 5-[(5-chloro-2-methoxyphenyl)methyl]furan-2-carboxylate;ethyl 5-(chloromethyl)furan-2-carboxylate is sourced from PubChem (CID 158280347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).